5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

C24H21ClN2O5S — CID 23098413

IUPAC5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
SMILESCC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C24H21ClN2O5S/c1-14(23(30)27-18-8-11-21(28)20(13-18)24(31)32)33-19-9-6-17(7-10-19)26-22(29)12-15-2-4-16(25)5-3-15/h2-11,13-14,28H,12H2,1H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyFJTMKTJWSGJLNU-UHFFFAOYSA-N
MW484.96 g/mol
LogP5.04
Rot. Bonds8

About 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (PubChem CID 23098413) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
PubChem CID23098413
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
SMILESCC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C24H21ClN2O5S/c1-14(23(30)27-18-8-11-21(28)20(13-18)24(31)32)33-19-9-6-17(7-10-19)26-22(29)12-15-2-4-16(25)5-3-15/h2-11,13-14,28H,12H2,1H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyFJTMKTJWSGJLNU-UHFFFAOYSA-N
XLogP5.04
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096466
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
CID 21169616
N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 22781481
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 21385033
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404
2-(4-chlorophenyl)sulfanyl-N-(3-hydroxyphenyl)propanamide
CID 78783827

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (CID 23098413) is 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is CC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The InChIKey is FJTMKTJWSGJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-14(23(30)27-18-8-11-21(28)20(13-18)24(31)32)33-19-9-6-17(7-10-19)26-22(29)12-15-2-4-16(25)5-3-15/h2-11,13-14,28H,12H2,1H3,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid has a molecular weight of 484.96 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 23098413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).