ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate

C25H30N2O4S — CID 3253986

IUPACethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-3-31-25(30)18-13-15-19(16-14-18)26-24(29)21-11-7-8-12-22(21)32-17-23(28)27(2)20-9-5-4-6-10-20/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,26,29)
InChIKeyLUCZJMNPIHNGCT-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.00
Rot. Bonds8

About ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate

ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate (PubChem CID 3253986) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate
PubChem CID3253986
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Nameethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-3-31-25(30)18-13-15-19(16-14-18)26-24(29)21-11-7-8-12-22(21)32-17-23(28)27(2)20-9-5-4-6-10-20/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,26,29)
InChIKeyLUCZJMNPIHNGCT-UHFFFAOYSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate with MolForge

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Related Compounds

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887920
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
CID 55332093
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 55551435
ethyl 4-[(2-propylsulfanylbenzoyl)amino]benzoate
CID 17310365
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51237876
3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
CID 119177043
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 55857671
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112765032
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate (CID 3253986) is ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate?
The InChIKey is LUCZJMNPIHNGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-3-31-25(30)18-13-15-19(16-14-18)26-24(29)21-11-7-8-12-22(21)32-17-23(28)27(2)20-9-5-4-6-10-20/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate?
ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate has a molecular weight of 454.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate is sourced from PubChem (CID 3253986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).