4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C12H19N3O2S — CID 54949736

IUPAC4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C12H19N3O2S/c1-15-7-6-11(9-15)14-18(16,17)12-4-2-10(8-13)3-5-12/h2-5,11,14H,6-9,13H2,1H3
InChIKeySBATXNZNZFUBGW-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.13
Rot. Bonds4

About 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 54949736) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID54949736
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C12H19N3O2S/c1-15-7-6-11(9-15)14-18(16,17)12-4-2-10(8-13)3-5-12/h2-5,11,14H,6-9,13H2,1H3
InChIKeySBATXNZNZFUBGW-UHFFFAOYSA-N
XLogP0.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222384
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
4-(aminomethyl)-N-(1-ethylpiperidin-3-yl)benzenesulfonamide
CID 61476754
4-(methanesulfonamido)-N-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 166308941
4-[1-(methylamino)ethyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465032
4-(1-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465004
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
4-(aminomethyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 16787126
3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 114279731
4-(aminomethyl)-N-cyclohexylbenzenesulfonamide
CID 16781327
4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052280
4-(2-aminoethyl)-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 114503351

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 54949736) is 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccc(CN)cc2)C1.
What is the InChIKey of 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is SBATXNZNZFUBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15-7-6-11(9-15)14-18(16,17)12-4-2-10(8-13)3-5-12/h2-5,11,14H,6-9,13H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 54949736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).