4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid

C19H15ClN2O5S — CID 41094779

IUPAC4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid
SMILESCSC[C@H](C(=O)Nc1cc(Cl)ccc1C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15ClN2O5S/c1-28-9-15(22-17(24)11-4-2-3-5-12(11)18(22)25)16(23)21-14-8-10(20)6-7-13(14)19(26)27/h2-8,15H,9H2,1H3,(H,21,23)(H,26,27)/t15-/m1/s1
InChIKeyLYICBFPMRXKLIL-OAHLLOKOSA-N
MW418.86 g/mol
LogP3.00
Rot. Bonds6

About 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid

4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid (PubChem CID 41094779) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid
PubChem CID41094779
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC Name4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid
SMILESCSC[C@H](C(=O)Nc1cc(Cl)ccc1C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15ClN2O5S/c1-28-9-15(22-17(24)11-4-2-3-5-12(11)18(22)25)16(23)21-14-8-10(20)6-7-13(14)19(26)27/h2-8,15H,9H2,1H3,(H,21,23)(H,26,27)/t15-/m1/s1
InChIKeyLYICBFPMRXKLIL-OAHLLOKOSA-N
XLogP3.00
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]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

(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2711432
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
(2R)-N-(5-chloro-2-hydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 935641
(2S)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7728470
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
CID 9141965
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid (CID 41094779) is 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid is CSC[C@H](C(=O)Nc1cc(Cl)ccc1C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid?
The InChIKey is LYICBFPMRXKLIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-28-9-15(22-17(24)11-4-2-3-5-12(11)18(22)25)16(23)21-14-8-10(20)6-7-13(14)19(26)27/h2-8,15H,9H2,1H3,(H,21,23)(H,26,27)/t15-/m1/s1.
What are the key properties of 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid?
4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid has a molecular weight of 418.86 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 41094779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).