5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride

C12H9BrClNO3S2 — CID 43363006

IUPAC5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESO=C(NCc1ccc(S(=O)(=O)Cl)s1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrClNO3S2/c13-9-3-1-8(2-4-9)12(16)15-7-10-5-6-11(19-10)20(14,17)18/h1-6H,7H2,(H,15,16)
InChIKeyLVBAIHJELPSUOE-UHFFFAOYSA-N
MW394.70 g/mol
LogP3.37
Rot. Bonds4

About 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride

5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride (PubChem CID 43363006) has the molecular formula C12H9BrClNO3S2 and a molecular weight of 394.70 g/mol. Its IUPAC name is 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
PubChem CID43363006
Molecular FormulaC12H9BrClNO3S2
Molecular Weight394.70 g/mol
Exact Mass392.89
IUPAC Name5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESO=C(NCc1ccc(S(=O)(=O)Cl)s1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrClNO3S2/c13-9-3-1-8(2-4-9)12(16)15-7-10-5-6-11(19-10)20(14,17)18/h1-6H,7H2,(H,15,16)
InChIKeyLVBAIHJELPSUOE-UHFFFAOYSA-N
XLogP3.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
5-[[(3-bromo-4-chlorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 107998188
5-[(pyridine-3-carbonylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173405
5-[[(3-bromopyridine-2-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 107517313
5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43362991
5-bromo-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 62958487
5-[(4-methylpentanoylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173395
5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 102801420
5-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 65204805
5-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43362975
5-[(cyclooctanecarbonylamino)methyl]thiophene-2-sulfonyl chloride
CID 65019612
5-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]thiophene-2-sulfonyl chloride
CID 71416509

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride (CID 43363006) is 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride is O=C(NCc1ccc(S(=O)(=O)Cl)s1)c1ccc(Br)cc1.
What is the InChIKey of 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
The InChIKey is LVBAIHJELPSUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3S2/c13-9-3-1-8(2-4-9)12(16)15-7-10-5-6-11(19-10)20(14,17)18/h1-6H,7H2,(H,15,16).
What are the key properties of 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride has a molecular weight of 394.70 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 43363006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).