2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid

C12H9BrClNO4S2 — CID 80577082

IUPAC2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H9BrClNO4S2/c1-15(9-5-3-2-4-7(9)12(16)17)21(18,19)10-6-8(14)11(13)20-10/h2-6H,1H3,(H,16,17)
InChIKeyKNSQGKKYXKAQJF-UHFFFAOYSA-N
MW410.70 g/mol
LogP3.69
Rot. Bonds4

About 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid

2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid (PubChem CID 80577082) has the molecular formula C12H9BrClNO4S2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid
PubChem CID80577082
Molecular FormulaC12H9BrClNO4S2
Molecular Weight410.70 g/mol
Exact Mass408.88
IUPAC Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H9BrClNO4S2/c1-15(9-5-3-2-4-7(9)12(16)17)21(18,19)10-6-8(14)11(13)20-10/h2-6H,1H3,(H,16,17)
InChIKeyKNSQGKKYXKAQJF-UHFFFAOYSA-N
XLogP3.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminophenyl)-5-bromo-4-chloro-N-methylthiophene-2-sulfonamide
CID 80578152
2-[benzenesulfonyl(methyl)amino]-N-(4-bromo-3-chlorophenyl)benzamide
CID 126272189
2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid
CID 43621552
2-[(2-fluorophenyl)sulfonyl-methylamino]benzoic acid
CID 16773334
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 80577302
5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid
CID 63116575
4-chloro-2-fluoro-5-[(2-fluorophenyl)-methylsulfamoyl]benzoic acid
CID 154747396
5-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 115967789
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-4-chlorobenzoic acid
CID 80577224
5-bromo-4-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 80577583
N-benzyl-5-bromo-4-chloro-N-cyclopropylthiophene-2-sulfonamide
CID 80578200
5-bromo-4-chloro-N-ethyl-N-(3-methylphenyl)thiophene-2-sulfonamide
CID 80578542

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid (CID 80577082) is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid is CN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The InChIKey is KNSQGKKYXKAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO4S2/c1-15(9-5-3-2-4-7(9)12(16)17)21(18,19)10-6-8(14)11(13)20-10/h2-6H,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid has a molecular weight of 410.70 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 80577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).