2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid

C12H16ClNO4S2 — CID 104655035

IUPAC2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
SMILESCSCCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H16ClNO4S2/c1-19-7-3-2-6-14-20(17,18)9-4-5-11(13)10(8-9)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyFBKNFTQEPSHKKO-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.46
Rot. Bonds8

About 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid

2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid (PubChem CID 104655035) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
PubChem CID104655035
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
SMILESCSCCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H16ClNO4S2/c1-19-7-3-2-6-14-20(17,18)9-4-5-11(13)10(8-9)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyFBKNFTQEPSHKKO-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)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-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
CID 62667748
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
2-chloro-5-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615359
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
CID 113437792

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid (CID 104655035) is 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid is CSCCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid?
The InChIKey is FBKNFTQEPSHKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-19-7-3-2-6-14-20(17,18)9-4-5-11(13)10(8-9)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid?
2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid has a molecular weight of 337.85 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 104655035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).