2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid

C12H16ClNO4S2 — CID 107090099

IUPAC2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S2/c1-8(7-19-2)6-14-20(17,18)9-3-4-10(12(15)16)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyDJYSSKARDWQCSM-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.32
Rot. Bonds7

About 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid

2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid (PubChem CID 107090099) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
PubChem CID107090099
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S2/c1-8(7-19-2)6-14-20(17,18)9-3-4-10(12(15)16)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyDJYSSKARDWQCSM-UHFFFAOYSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic 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

2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656097
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
5,6-dichloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 64607088
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63964340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid (CID 107090099) is 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid is CSCC(C)CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The InChIKey is DJYSSKARDWQCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8(7-19-2)6-14-20(17,18)9-3-4-10(12(15)16)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid has a molecular weight of 337.85 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 107090099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).