3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid

C18H19ClN2O5S2 — CID 19032733

IUPAC3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19ClN2O5S2/c1-27-10-9-16(21-28(25,26)15-7-5-13(19)6-8-15)17(22)20-14-4-2-3-12(11-14)18(23)24/h2-8,11,16,21H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyASLYUQJSWFKZGQ-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.08
Rot. Bonds9

About 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid

3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid (PubChem CID 19032733) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
PubChem CID19032733
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Name3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19ClN2O5S2/c1-27-10-9-16(21-28(25,26)15-7-5-13(19)6-8-15)17(22)20-14-4-2-3-12(11-14)18(23)24/h2-8,11,16,21H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyASLYUQJSWFKZGQ-UHFFFAOYSA-N
XLogP3.08
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]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

methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
CID 55962404
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
3-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]benzoic acid;hydrochloride
CID 19032978
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 30388461
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 24647982
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid (CID 19032733) is 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid?
The InChIKey is ASLYUQJSWFKZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-27-10-9-16(21-28(25,26)15-7-5-13(19)6-8-15)17(22)20-14-4-2-3-12(11-14)18(23)24/h2-8,11,16,21H,9-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid?
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid has a molecular weight of 442.95 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 19032733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).