[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C24H26N2O3S — CID 4291089

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C1C
InChIInChI=1S/C24H26N2O3S/c1-16-8-7-11-20(17(16)2)26-23(27)15-29-24(28)19-10-4-6-13-22(19)30-21-12-5-3-9-18(21)14-25/h3-6,9-10,12-13,16-17,20H,7-8,11,15H2,1-2H3,(H,26,27)
InChIKeyZVVSEKTTYINHBV-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.81
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4291089) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4291089
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C1C
InChIInChI=1S/C24H26N2O3S/c1-16-8-7-11-20(17(16)2)26-23(27)15-29-24(28)19-10-4-6-13-22(19)30-21-12-5-3-9-18(21)14-25/h3-6,9-10,12-13,16-17,20H,7-8,11,15H2,1-2H3,(H,26,27)
InChIKeyZVVSEKTTYINHBV-UHFFFAOYSA-N
XLogP4.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate with MolForge

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2106103
[2-(Dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2469084
[2-Oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
CID 4667775
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 9110586
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoate
CID 16502279
(2-Amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate
CID 3975251
[2-(2-Methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate
CID 3979481
[2-(1-Adamantylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4292640
2-[[2-(Cyclohexylamino)-2-oxoethyl]thio]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 4331920
(2-Amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 9206850
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330885
[2-(Cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540320

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 4291089) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CC1CCCC(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is ZVVSEKTTYINHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-8-7-11-20(17(16)2)26-23(27)15-29-24(28)19-10-4-6-13-22(19)30-21-12-5-3-9-18(21)14-25/h3-6,9-10,12-13,16-17,20H,7-8,11,15H2,1-2H3,(H,26,27).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 422.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4291089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).