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

C13H18ClNO4S2 — CID 104656563

IUPAC4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCSCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H18ClNO4S2/c1-9(6-7-20-3)15(2)21(18,19)12-8-10(13(16)17)4-5-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyRZFBMUVFHWDMJJ-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.80
Rot. Bonds7

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

4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 104656563) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID104656563
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCSCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H18ClNO4S2/c1-9(6-7-20-3)15(2)21(18,19)12-8-10(13(16)17)4-5-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyRZFBMUVFHWDMJJ-UHFFFAOYSA-N
XLogP2.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)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

4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140948
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380323
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 107091708

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid (CID 104656563) is 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid is CSCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is RZFBMUVFHWDMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-9(6-7-20-3)15(2)21(18,19)12-8-10(13(16)17)4-5-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 351.88 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104656563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).