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

C23H26N2O4S — CID 22778483

IUPAC3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-7-8-17(23(28)29)13-20(15)25-21(26)14-30-19-11-9-18(10-12-19)24-22(27)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyOCUNEWSHMVEBMC-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.94
Rot. Bonds7

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

3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 22778483) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
PubChem CID22778483
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-15-7-8-17(23(28)29)13-20(15)25-21(26)14-30-19-11-9-18(10-12-19)24-22(27)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyOCUNEWSHMVEBMC-UHFFFAOYSA-N
XLogP4.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
N-[4-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059347
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
4-chloro-3-[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 23095483
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
2-(4-acetylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 94780327

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 22778483) is 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is OCUNEWSHMVEBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-7-8-17(23(28)29)13-20(15)25-21(26)14-30-19-11-9-18(10-12-19)24-22(27)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 22778483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).