3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide

C13H17N3O2S — CID 62131867

IUPAC3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide
SMILESCn1cccc1CNCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H17N3O2S/c1-16-7-3-5-12(16)10-15-9-11-4-2-6-13(8-11)19(14,17)18/h2-8,15H,9-10H2,1H3,(H2,14,17,18)
InChIKeyBOBONCFDCTWWTH-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.96
Rot. Bonds5

About 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide

3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide (PubChem CID 62131867) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide
PubChem CID62131867
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide
SMILESCn1cccc1CNCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H17N3O2S/c1-16-7-3-5-12(16)10-15-9-11-4-2-6-13(8-11)19(14,17)18/h2-8,15H,9-10H2,1H3,(H2,14,17,18)
InChIKeyBOBONCFDCTWWTH-UHFFFAOYSA-N
XLogP0.96
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide (CID 62131867) is 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide is Cn1cccc1CNCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide?
The InChIKey is BOBONCFDCTWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-16-7-3-5-12(16)10-15-9-11-4-2-6-13(8-11)19(14,17)18/h2-8,15H,9-10H2,1H3,(H2,14,17,18).
What are the key properties of 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide?
3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide has a molecular weight of 279.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 62131867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).