4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid

C23H25ClN2O4S — CID 23095483

IUPAC4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C23H25ClN2O4S/c1-14(21(27)26-20-13-16(23(29)30)7-12-19(20)24)31-18-10-8-17(9-11-18)25-22(28)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUWPGJPPQXOTLGP-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.68
Rot. Bonds7

About 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid

4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 23095483) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID23095483
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C23H25ClN2O4S/c1-14(21(27)26-20-13-16(23(29)30)7-12-19(20)24)31-18-10-8-17(9-11-18)25-22(28)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUWPGJPPQXOTLGP-UHFFFAOYSA-N
XLogP5.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid with MolForge

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Related Compounds

4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22777126
4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096992
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907569
5-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 22781481
N-[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630056
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836
N-(3-acetamido-4-chlorophenyl)cyclohexanecarboxamide
CID 47408126
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22778483
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid (CID 23095483) is 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is UWPGJPPQXOTLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-14(21(27)26-20-13-16(23(29)30)7-12-19(20)24)31-18-10-8-17(9-11-18)25-22(28)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 460.98 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23095483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).