methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate

C13H12BrNO4S2 — CID 1006764

IUPACmethyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C13H12BrNO4S2/c1-8-3-4-9(13(16)19-2)7-10(8)15-21(17,18)12-6-5-11(14)20-12/h3-7,15H,1-2H3
InChIKeyADNJBNOJDQOYGW-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate

methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate (PubChem CID 1006764) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
PubChem CID1006764
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Namemethyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C13H12BrNO4S2/c1-8-3-4-9(13(16)19-2)7-10(8)15-21(17,18)12-6-5-11(14)20-12/h3-7,15H,1-2H3
InChIKeyADNJBNOJDQOYGW-UHFFFAOYSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate 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

methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
5-bromo-N-(3-hydroxy-4-methylphenyl)thiophene-2-sulfonamide
CID 3818227
methyl 4-methyl-3-(pyridin-3-ylsulfonylamino)benzoate
CID 25038996
5-bromo-N-(2-bromo-4-methylphenyl)thiophene-2-sulfonamide
CID 22773978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate (CID 1006764) is methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)s2)c1.
What is the InChIKey of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate?
The InChIKey is ADNJBNOJDQOYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-8-3-4-9(13(16)19-2)7-10(8)15-21(17,18)12-6-5-11(14)20-12/h3-7,15H,1-2H3.
What are the key properties of methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate has a molecular weight of 390.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 1006764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).