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4-[(1-Pyrrolidinylsulfonyl)Methyl]Benzenamine
CAS: 334981-10-1 | C11H16N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
334981-10-1
Molecular Formula:
C11H16N2O2S
Molecular Mass:
240.33 g/mol
Names and Synonyms:
4-[(1-Pyrrolidinylsulfonyl)Methyl]Benzenamine
Benzenamine, 4-[(1-pyrrolidinylsulfonyl)methyl]-
Pyrrolidine, 1-[[(4-aminophenyl)methyl]sulfonyl]-
4-[(1-Pyrrolidinylsulfonyl)methyl]benzenamine
1-((4-Aminobenzenemethane)sulfonyl)pyrrolidine
Identifiers:
SMILES:
Nc1ccc(CS(=O)(=O)N2CCCC2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.33 g/mol | CAS Common Chemistry |
| 240.32799999999997 g/mol | RDKit | |
| 240.093248752 g/mol | RDKit | |
| 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 |
| LogP | 1.1943999999999997 | RDKit |
| Molar Refractivity | 64.28520000000002 | RDKit |
