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Molecule
N-[2-[4-(Aminosulfonyl)Phenyl]Ethyl]-5-Chloro-2-Methoxybenzamide
CAS: 16673-34-0 · C16H17ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16673-34-0
- Molecular Formula
- C16H17ClN2O4S
- Molecular Mass
- 368.84 g/mol
Identifiers
CAS Registry Number
16673-34-0
SMILES
COc1ccc(Cl)cc1C(O)=NCCc1ccc(S(N)(=O)=O)cc1
InChI Key
KVWWTCSJLGHLRM-UHFFFAOYSA-N
InChI
InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22)
Names and Synonyms
- N-[2-[4-(Aminosulfonyl)Phenyl]Ethyl]-5-Chloro-2-Methoxybenzamide Systematic Name
- Benzamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-5-chloro-2-methoxy- Synonym
- o-Anisamide, 5-chloro-N-(p-sulfamoylphenethyl)- Synonym
- N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-5-chloro-2-methoxybenzamide Synonym
- 4-[2-(5-Chloro-2-methoxybenzamido)ethyl]phenylsulfonamide Synonym
- 4-[2-(2-Methoxy-5-chlorobenzene-1-carboxamido)ethyl]benzenesulfonamide Synonym
- 5-Chloro-2-methoxy-N-(4-sulfamoylphenethyl)benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.84 g/mol | CAS Common Chemistry |
| 368.8420000000001 g/mol | RDKit | |
| 368.842 g/mol | RDKit | |
| 368.832 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCC1=CC=C(C=C1)S(=O)(=O)N)C2=CC(Cl)=CC=C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=KVWWTCSJLGHLRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-215 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-5-chloro-2-methoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.97999999999999 Ų | RDKit |
| 101.98 Ų | RDKit | |
| LogP | 2.5433000000000003 | RDKit |
| 2.5433 | RDKit | |
| Molar Refractivity | 93.55600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 368.059755704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 368.84 g/mol. Edit any field — others recompute live.
