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

C22H23ClN2O4S — CID 22782039

IUPAC4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)C2CCCCC2)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H23ClN2O4S/c23-18-11-6-15(22(28)29)12-19(18)25-20(26)13-30-17-9-7-16(8-10-17)24-21(27)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyAMRYHCZFAAPECK-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.29
Rot. Bonds7

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

4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 22782039) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID22782039
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)C2CCCCC2)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H23ClN2O4S/c23-18-11-6-15(22(28)29)12-19(18)25-20(26)13-30-17-9-7-16(8-10-17)24-21(27)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyAMRYHCZFAAPECK-UHFFFAOYSA-N
XLogP5.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22778483
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095254
4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096235
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907642
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22777720
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
N-(3-acetamido-4-chlorophenyl)cyclohexanecarboxamide
CID 47408126
N-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712134

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid (CID 22782039) is 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(NC(=O)C2CCCCC2)cc1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is AMRYHCZFAAPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c23-18-11-6-15(22(28)29)12-19(18)25-20(26)13-30-17-9-7-16(8-10-17)24-21(27)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 446.96 g/mol, XLogP of 5.29, 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]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 22782039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).