4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C15H21ClN2O4S3 — CID 45265187

IUPAC4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIInChI=1S/C15H20N2O4S3.ClH/c1-2-3-8-17-10-12-4-6-13(7-5-12)23(18,19)14-9-15(22-11-14)24(16,20)21;/h4-7,9,11,17H,2-3,8,10H2,1H3,(H2,16,20,21);1H
InChIKeyAGAZNRIDRCBWFG-UHFFFAOYSA-N
MW425.00 g/mol
LogP2.54
Rot. Bonds8

About 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45265187) has the molecular formula C15H21ClN2O4S3 and a molecular weight of 425.00 g/mol. Its IUPAC name is 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45265187
Molecular FormulaC15H21ClN2O4S3
Molecular Weight425.00 g/mol
Exact Mass424.04
IUPAC Name4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIInChI=1S/C15H20N2O4S3.ClH/c1-2-3-8-17-10-12-4-6-13(7-5-12)23(18,19)14-9-15(22-11-14)24(16,20)21;/h4-7,9,11,17H,2-3,8,10H2,1H3,(H2,16,20,21);1H
InChIKeyAGAZNRIDRCBWFG-UHFFFAOYSA-N
XLogP2.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride 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 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45265187) is 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl.
What is the InChIKey of 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is AGAZNRIDRCBWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S3.ClH/c1-2-3-8-17-10-12-4-6-13(7-5-12)23(18,19)14-9-15(22-11-14)24(16,20)21;/h4-7,9,11,17H,2-3,8,10H2,1H3,(H2,16,20,21);1H.
What are the key properties of 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 425.00 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(butylaminomethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45265187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).