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

C24H28N2O4S — CID 18907754

IUPAC4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O4S/c1-2-21(23(28)25-18-13-11-17(12-14-18)24(29)30)31-20-10-6-9-19(15-20)26-22(27)16-7-4-3-5-8-16/h6,9-16,21H,2-5,7-8H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyWNDXGNMAJNFNDV-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.41
Rot. Bonds8

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

4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid (PubChem CID 18907754) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
PubChem CID18907754
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O4S/c1-2-21(23(28)25-18-13-11-17(12-14-18)24(29)30)31-20-10-6-9-19(15-20)26-22(27)16-7-4-3-5-8-16/h6,9-16,21H,2-5,7-8H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyWNDXGNMAJNFNDV-UHFFFAOYSA-N
XLogP5.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907743
N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907732
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901408
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
N-[3-[1-(4-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901404
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907742
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907748
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907580
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896582
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid?
The IUPAC name of 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid (CID 18907754) is 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid is CCC(Sc1cccc(NC(=O)C2CCCCC2)c1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid?
The InChIKey is WNDXGNMAJNFNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-2-21(23(28)25-18-13-11-17(12-14-18)24(29)30)31-20-10-6-9-19(15-20)26-22(27)16-7-4-3-5-8-16/h6,9-16,21H,2-5,7-8H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid?
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid has a molecular weight of 440.57 g/mol, XLogP of 5.41, 8 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]sulfanylbutanoylamino]benzoic acid is sourced from PubChem (CID 18907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).