2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid

C13H12ClNO4S2 — CID 107090063

IUPAC2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1)c1ccsc1
InChIInChI=1S/C13H12ClNO4S2/c1-8(9-4-5-20-7-9)15-21(18,19)10-2-3-11(13(16)17)12(14)6-10/h2-8,15H,1H3,(H,16,17)
InChIKeyKHEXXKRDTRKIBR-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.14
Rot. Bonds5

About 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid

2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid (PubChem CID 107090063) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
PubChem CID107090063
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Name2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1)c1ccsc1
InChIInChI=1S/C13H12ClNO4S2/c1-8(9-4-5-20-7-9)15-21(18,19)10-2-3-11(13(16)17)12(14)6-10/h2-8,15H,1H3,(H,16,17)
InChIKeyKHEXXKRDTRKIBR-UHFFFAOYSA-N
XLogP3.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 62841892
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 62842850
4-bromo-3-methyl-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62844268
4-bromo-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62844441
4-[1-(methylamino)ethyl]-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62844597
4-(methylamino)-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 55130085
2-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 107089933
2-chloro-4-(1-cyclopentylethylsulfamoyl)benzoic acid
CID 107090108
2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
CID 107090100
2-amino-4,6-dichloro-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62842182
3,4-dichloro-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 7038002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid (CID 107090063) is 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid is CC(NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1)c1ccsc1.
What is the InChIKey of 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid?
The InChIKey is KHEXXKRDTRKIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-8(9-4-5-20-7-9)15-21(18,19)10-2-3-11(13(16)17)12(14)6-10/h2-8,15H,1H3,(H,16,17).
What are the key properties of 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid?
2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 107090063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).