3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide

C15H16BrNO3S2 — CID 6621348

IUPAC3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C15H16BrNO3S2/c1-11-2-4-12(5-3-11)10-17-14(18)8-9-22(19,20)15-7-6-13(16)21-15/h2-7H,8-10H2,1H3,(H,17,18)
InChIKeyJXYVXIFPGJMTKM-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.30
Rot. Bonds6

About 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide

3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 6621348) has the molecular formula C15H16BrNO3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
PubChem CID6621348
Molecular FormulaC15H16BrNO3S2
Molecular Weight402.34 g/mol
Exact Mass400.98
IUPAC Name3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C15H16BrNO3S2/c1-11-2-4-12(5-3-11)10-17-14(18)8-9-22(19,20)15-7-6-13(16)21-15/h2-7H,8-10H2,1H3,(H,17,18)
InChIKeyJXYVXIFPGJMTKM-UHFFFAOYSA-N
XLogP3.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide 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-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide (CID 6621348) is 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is JXYVXIFPGJMTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S2/c1-11-2-4-12(5-3-11)10-17-14(18)8-9-22(19,20)15-7-6-13(16)21-15/h2-7H,8-10H2,1H3,(H,17,18).
What are the key properties of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 402.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 6621348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).