2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C28H29N3O3S — CID 18907835

IUPAC2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)C2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C28H29N3O3S/c29-26(32)23-16-7-8-17-24(23)31-28(34)25(19-10-3-1-4-11-19)35-22-15-9-14-21(18-22)30-27(33)20-12-5-2-6-13-20/h1,3-4,7-11,14-18,20,25H,2,5-6,12-13H2,(H2,29,32)(H,30,33)(H,31,34)
InChIKeyIZFVJPLCYGJPBB-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.78
Rot. Bonds8

About 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 18907835) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
PubChem CID18907835
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)C2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C28H29N3O3S/c29-26(32)23-16-7-8-17-24(23)31-28(34)25(19-10-3-1-4-11-19)35-22-15-9-14-21(18-22)30-27(33)20-12-5-2-6-13-20/h1,3-4,7-11,14-18,20,25H,2,5-6,12-13H2,(H2,29,32)(H,30,33)(H,31,34)
InChIKeyIZFVJPLCYGJPBB-UHFFFAOYSA-N
XLogP5.78
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896399
2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18905531
8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897551
methyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907601
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901476
N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907589
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23095705
4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 18911873
N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900699
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907742
N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 22780613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 18907835) is 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)C2CCCCC2)c1)c1ccccc1.
What is the InChIKey of 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The InChIKey is IZFVJPLCYGJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c29-26(32)23-16-7-8-17-24(23)31-28(34)25(19-10-3-1-4-11-19)35-22-15-9-14-21(18-22)30-27(33)20-12-5-2-6-13-20/h1,3-4,7-11,14-18,20,25H,2,5-6,12-13H2,(H2,29,32)(H,30,33)(H,31,34).
What are the key properties of 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 18907835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).