3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid

C12H9ClFNO4S2 — CID 103099646

IUPAC3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)sc1Cl
InChIInChI=1S/C12H9ClFNO4S2/c1-6-4-10(20-11(6)13)21(18,19)15-9-5-7(12(16)17)2-3-8(9)14/h2-5,15H,1H3,(H,16,17)
InChIKeyHAQFYQMYBQYQRI-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.35
Rot. Bonds4

About 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid

3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid (PubChem CID 103099646) has the molecular formula C12H9ClFNO4S2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid
PubChem CID103099646
Molecular FormulaC12H9ClFNO4S2
Molecular Weight349.79 g/mol
Exact Mass348.96
IUPAC Name3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)sc1Cl
InChIInChI=1S/C12H9ClFNO4S2/c1-6-4-10(20-11(6)13)21(18,19)15-9-5-7(12(16)17)2-3-8(9)14/h2-5,15H,1H3,(H,16,17)
InChIKeyHAQFYQMYBQYQRI-UHFFFAOYSA-N
XLogP3.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-amino-2-fluorophenyl)-5-chloro-4-methylthiophene-2-sulfonamide
CID 103099479
4-chloro-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]benzoic acid
CID 103099599
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid
CID 103099620
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-methylbenzoic acid
CID 103099684
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
5-chloro-N-(4-cyano-2-fluorophenyl)-4-methylthiophene-2-sulfonamide
CID 103099977
5-[(5-chloro-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61026497
3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 51115485
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
CID 63664744
N-(5-acetyl-2-pyridinyl)-5-chloro-4-methylthiophene-2-sulfonamide
CID 91662469
5-[(2-bromo-5-chlorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81269683

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid (CID 103099646) is 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid is Cc1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)sc1Cl.
What is the InChIKey of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid?
The InChIKey is HAQFYQMYBQYQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO4S2/c1-6-4-10(20-11(6)13)21(18,19)15-9-5-7(12(16)17)2-3-8(9)14/h2-5,15H,1H3,(H,16,17).
What are the key properties of 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid?
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid has a molecular weight of 349.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 103099646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).