4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide

C12H19N3O2S — CID 82899494

IUPAC4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCCC2C)c1
InChIInChI=1S/C12H19N3O2S/c1-9-4-3-7-15(9)12-8-10(5-6-11(12)13)18(16,17)14-2/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyWPQRKBBMNFLNAN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.17
Rot. Bonds3

About 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide

4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide (PubChem CID 82899494) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
PubChem CID82899494
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCCC2C)c1
InChIInChI=1S/C12H19N3O2S/c1-9-4-3-7-15(9)12-8-10(5-6-11(12)13)18(16,17)14-2/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyWPQRKBBMNFLNAN-UHFFFAOYSA-N
XLogP1.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-methyl-3-(3-methylpiperidin-1-yl)benzenesulfonamide
CID 82898767
4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 82899212
4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
CID 82902880
4-amino-3-(4-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 82899314
4-amino-3-(3-methoxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 102955794
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 112624080
3-amino-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 43449076
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide
CID 54675335
(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide
CID 7826137
3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
4-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzenesulfonamide
CID 82900385
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide
CID 82900068

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide (CID 82899494) is 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(N2CCCC2C)c1.
What is the InChIKey of 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is WPQRKBBMNFLNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9-4-3-7-15(9)12-8-10(5-6-11(12)13)18(16,17)14-2/h5-6,8-9,14H,3-4,7,13H2,1-2H3.
What are the key properties of 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 82899494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).