2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide

C12H19N3O2S — CID 62063614

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1N1CCC(CN)C1
InChIInChI=1S/C12H19N3O2S/c1-14-18(16,17)12-5-3-2-4-11(12)15-7-6-10(8-13)9-15/h2-5,10,14H,6-9,13H2,1H3
InChIKeyLQBIEWQNKLDCLU-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.38
Rot. Bonds4

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide

2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 62063614) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
PubChem CID62063614
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1N1CCC(CN)C1
InChIInChI=1S/C12H19N3O2S/c1-14-18(16,17)12-5-3-2-4-11(12)15-7-6-10(8-13)9-15/h2-5,10,14H,6-9,13H2,1H3
InChIKeyLQBIEWQNKLDCLU-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide (CID 62063614) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1N1CCC(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is LQBIEWQNKLDCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-18(16,17)12-5-3-2-4-11(12)15-7-6-10(8-13)9-15/h2-5,10,14H,6-9,13H2,1H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 62063614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).