4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid

C12H9ClFNO4S2 — CID 79177921

IUPAC4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C12H9ClFNO4S2/c13-11-4-2-8(20-11)6-15-21(18,19)10-3-1-7(12(16)17)5-9(10)14/h1-5,15H,6H2,(H,16,17)
InChIKeyZLBGHUQJNORWGJ-UHFFFAOYSA-N
MW349.79 g/mol
LogP2.72
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid

4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid (PubChem CID 79177921) has the molecular formula C12H9ClFNO4S2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
PubChem CID79177921
Molecular FormulaC12H9ClFNO4S2
Molecular Weight349.79 g/mol
Exact Mass348.96
IUPAC Name4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C12H9ClFNO4S2/c13-11-4-2-8(20-11)6-15-21(18,19)10-3-1-7(12(16)17)5-9(10)14/h1-5,15H,6H2,(H,16,17)
InChIKeyZLBGHUQJNORWGJ-UHFFFAOYSA-N
XLogP2.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid 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

3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79180054
4-[2-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
CID 106042994
3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid
CID 79187222
3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 79177671
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid (CID 79177921) is 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ccc(Cl)s2)c(F)c1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid?
The InChIKey is ZLBGHUQJNORWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO4S2/c13-11-4-2-8(20-11)6-15-21(18,19)10-3-1-7(12(16)17)5-9(10)14/h1-5,15H,6H2,(H,16,17).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid?
4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid has a molecular weight of 349.79 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).