5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

C23H26N2O5S — CID 22781481

IUPAC5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
SMILESCC(Sc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C23H26N2O5S/c1-14(21(27)25-17-9-12-20(26)19(13-17)23(29)30)31-18-10-7-16(8-11-18)24-22(28)15-5-3-2-4-6-15/h7-15,26H,2-6H2,1H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyNZORGLNTIABMGV-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.73
Rot. Bonds7

About 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (PubChem CID 22781481) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
PubChem CID22781481
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
SMILESCC(Sc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C23H26N2O5S/c1-14(21(27)25-17-9-12-20(26)19(13-17)23(29)30)31-18-10-7-16(8-11-18)24-22(28)15-5-3-2-4-6-15/h7-15,26H,2-6H2,1H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyNZORGLNTIABMGV-UHFFFAOYSA-N
XLogP4.73
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic 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-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22777126
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 23098413
5-[(1-acetylpiperidine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108804438
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
N-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712121
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (CID 22781481) is 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is CC(Sc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The InChIKey is NZORGLNTIABMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-14(21(27)25-17-9-12-20(26)19(13-17)23(29)30)31-18-10-7-16(8-11-18)24-22(28)15-5-3-2-4-6-15/h7-15,26H,2-6H2,1H3,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?
5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid has a molecular weight of 442.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 22781481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).