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Molecule
Benzamide, N-[(1-Ethyl-2-Pyrrolidinyl)Methyl]-5-(Ethylsulfonyl)-2-Methoxy-, Hydrochloride (1:1)
CAS: 23694-17-9 · C17H27ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23694-17-9
- Molecular Formula
- C17H27ClN2O4S
- Molecular Mass
- 390.93 g/mol
Identifiers
CAS Registry Number
23694-17-9
SMILES
CCN1CCCC1CN=C(O)c1cc(S(=O)(=O)CC)ccc1OC.Cl
InChI Key
IGOWMQPOGQYFFM-UHFFFAOYSA-N
InChI
InChI=1S/C17H26N2O4S.ClH/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20);1H
Names and Synonyms
- Benzamide, N-[(1-Ethyl-2-Pyrrolidinyl)Methyl]-5-(Ethylsulfonyl)-2-Methoxy-, Hydrochloride (1:1) Systematic Name
- Benzamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-, hydrochloride (1:1) Synonym
- o-Anisamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-, monohydrochloride Synonym
- Benzamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-, monohydrochloride Synonym
- N-(1-Ethyl-2-pyrrolidinylmethyl)-2-methoxy-5-(ethylsulfonyl)benzamide hydrochloride Synonym
- N-(1-Ethyl-2-pyrrolidinylmethyl)-5-ethylsulfonyl-2-methoxybenzamide hydrochloride Synonym
- Barnotil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.93 g/mol | CAS Common Chemistry |
| 390.93300000000016 g/mol | RDKit | |
| 390.933 g/mol | RDKit | |
| 390.923 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NCC1N(CC)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N2O4S.ClH/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IGOWMQPOGQYFFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | Benzamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.2 Ų | RDKit |
| LogP | 2.699500000000002 | RDKit |
| 2.6995 | RDKit | |
| Molar Refractivity | 102.27060000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 390.138006024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 390.93 g/mol. Edit any field — others recompute live.
