5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide

C13H22BrN2O2S2+ — CID 8844127

IUPAC5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide
SMILESCC1CC[NH+](CCCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H21BrN2O2S2/c1-11-5-9-16(10-6-11)8-2-7-15-20(17,18)13-4-3-12(14)19-13/h3-4,11,15H,2,5-10H2,1H3/p+1
InChIKeyMSMWTGSVNGZJTD-UHFFFAOYSA-O
MW382.37 g/mol
LogP1.49
Rot. Bonds6

About 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide

5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 8844127) has the molecular formula C13H22BrN2O2S2+ and a molecular weight of 382.37 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID8844127
Molecular FormulaC13H22BrN2O2S2+
Molecular Weight382.37 g/mol
Exact Mass381.03
IUPAC Name5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide
SMILESCC1CC[NH+](CCCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H21BrN2O2S2/c1-11-5-9-16(10-6-11)8-2-7-15-20(17,18)13-4-3-12(14)19-13/h3-4,11,15H,2,5-10H2,1H3/p+1
InChIKeyMSMWTGSVNGZJTD-UHFFFAOYSA-O
XLogP1.49
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide 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 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide (CID 8844127) is 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide is CC1CC[NH+](CCCNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is MSMWTGSVNGZJTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-11-5-9-16(10-6-11)8-2-7-15-20(17,18)13-4-3-12(14)19-13/h3-4,11,15H,2,5-10H2,1H3/p+1.
What are the key properties of 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide?
5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 382.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 8844127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).