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Molecule
4-[(1-Pyrrolidinylsulfonyl)Methyl]Benzenamine
CAS: 334981-10-1 · C11H16N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 334981-10-1
- Molecular Formula
- C11H16N2O2S
- Molecular Mass
- 240.33 g/mol
Identifiers
CAS Registry Number
334981-10-1
SMILES
Nc1ccc(CS(=O)(=O)N2CCCC2)cc1
InChI Key
VNSKHALYBQZMFW-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
Names and Synonyms
- 4-[(1-Pyrrolidinylsulfonyl)Methyl]Benzenamine Synonym
- Benzenamine, 4-[(1-pyrrolidinylsulfonyl)methyl]- Synonym
- Pyrrolidine, 1-[[(4-aminophenyl)methyl]sulfonyl]- Synonym
- 4-[(1-Pyrrolidinylsulfonyl)methyl]benzenamine Synonym
- 1-((4-Aminobenzenemethane)sulfonyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.33 g/mol | CAS Common Chemistry |
| 240.32799999999997 g/mol | RDKit | |
| 240.328 g/mol | RDKit | |
| 240.321 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1CCCC1)CC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VNSKHALYBQZMFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(1-Pyrrolidinylsulfonyl)methyl]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.400000000000006 Ų | RDKit |
| 63.4 Ų | RDKit | |
| LogP | 1.1943999999999997 | RDKit |
| 1.1944 | RDKit | |
| Molar Refractivity | 64.28520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 240.093248752 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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| 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.
External Resources
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MW = 240.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O2S.
