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

C22H24N2O4S — CID 18907682

IUPAC4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S/c25-20(23-17-11-9-16(10-12-17)22(27)28)14-29-19-8-4-7-18(13-19)24-21(26)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6,14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyXTVHHPXHGKNPDK-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.63
Rot. Bonds7

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

4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 18907682) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID18907682
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S/c25-20(23-17-11-9-16(10-12-17)22(27)28)14-29-19-8-4-7-18(13-19)24-21(26)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6,14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyXTVHHPXHGKNPDK-UHFFFAOYSA-N
XLogP4.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907642
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22778483
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
N-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299425
4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18911779
N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid (CID 18907682) is 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is XTVHHPXHGKNPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-20(23-17-11-9-16(10-12-17)22(27)28)14-29-19-8-4-7-18(13-19)24-21(26)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6,14H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 18907682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).