2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid

C14H12ClNO4S2 — CID 25391393

IUPAC2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid
SMILESCSc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H12ClNO4S2/c1-21-13-5-3-2-4-12(13)16-22(19,20)9-6-7-11(15)10(8-9)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyVUUKPAYGVNIZKZ-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.56
Rot. Bonds5

About 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid

2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid (PubChem CID 25391393) has the molecular formula C14H12ClNO4S2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid
PubChem CID25391393
Molecular FormulaC14H12ClNO4S2
Molecular Weight357.84 g/mol
Exact Mass356.99
IUPAC Name2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid
SMILESCSc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H12ClNO4S2/c1-21-13-5-3-2-4-12(13)16-22(19,20)9-6-7-11(15)10(8-9)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKeyVUUKPAYGVNIZKZ-UHFFFAOYSA-N
XLogP3.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 2473332
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
2-chloro-5-[(2-cyanophenyl)sulfamoyl]benzoic acid
CID 110757054
2-chloro-5-[[2-[(4-chlorophenyl)carbamoyl]phenyl]sulfamoyl]benzoic acid
CID 10205135
N-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100574955
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)benzamide
CID 54471115
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)benzamide
CID 30377748
N-[2-[(4-chloro-3-methylphenyl)sulfonylamino]phenyl]acetamide
CID 113093718
3-amino-4-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 61107273
3-iodo-4-methoxy-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 2984378
2-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068061
N-[2-methylsulfanyl-5-[(2-phenylphenyl)sulfamoyl]phenyl]acetamide
CID 100732898

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid (CID 25391393) is 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid is CSc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid?
The InChIKey is VUUKPAYGVNIZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S2/c1-21-13-5-3-2-4-12(13)16-22(19,20)9-6-7-11(15)10(8-9)14(17)18/h2-8,16H,1H3,(H,17,18).
What are the key properties of 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid?
2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid has a molecular weight of 357.84 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methylsulfanylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 25391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).