2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid

C13H12ClNO4S2 — CID 62778512

IUPAC2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)O)c1
InChIInChI=1S/C13H12ClNO4S2/c1-7-5-8(2)12(9(6-7)13(16)17)15-21(18,19)11-4-3-10(14)20-11/h3-6,15H,1-2H3,(H,16,17)
InChIKeyOYTGERYGUOKWJZ-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.52
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid

2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid (PubChem CID 62778512) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid
PubChem CID62778512
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Name2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)O)c1
InChIInChI=1S/C13H12ClNO4S2/c1-7-5-8(2)12(9(6-7)13(16)17)15-21(18,19)11-4-3-10(14)20-11/h3-6,15H,1-2H3,(H,16,17)
InChIKeyOYTGERYGUOKWJZ-UHFFFAOYSA-N
XLogP3.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 22202764
4-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
CID 60916262
N'-(5-chlorothiophen-2-yl)sulfonyl-2,4-dimethylbenzohydrazide
CID 8504948
2-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 4739578
methyl 3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylthiophene-2-carboxylate
CID 10383342
3-[(5-chlorothiophen-2-yl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443028
4-bromo-3-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
CID 103866901
N-(2-amino-4-methylphenyl)-5-chlorothiophene-2-sulfonamide
CID 43259125
N-(4-bromo-3-methylphenyl)-5-chlorothiophene-2-sulfonamide
CID 22774672
2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63927922
3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 63000406
5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 5263595

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid (CID 62778512) is 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid is Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)O)c1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid?
The InChIKey is OYTGERYGUOKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-7-5-8(2)12(9(6-7)13(16)17)15-21(18,19)11-4-3-10(14)20-11/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid?
2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 62778512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).