[2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C22H22N2O3S — CID 2106103

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C22H22N2O3S/c23-14-16-8-4-6-12-19(16)28-20-13-7-5-11-18(20)22(26)27-15-21(25)24-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,15H2,(H,24,25)
InChIKeyQSBNNAIFWJRHGT-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.32
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2106103) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2106103
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C22H22N2O3S/c23-14-16-8-4-6-12-19(16)28-20-13-7-5-11-18(20)22(26)27-15-21(25)24-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,15H2,(H,24,25)
InChIKeyQSBNNAIFWJRHGT-UHFFFAOYSA-N
XLogP4.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Dimethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2469084
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4291089
[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-({2-[(Benzylamino)carbonyl]phenyl}thio)benzyl acetate
CID 2801931
[(1-Cyanocyclohexyl)(methyl)carbamoyl]methyl 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoate
CID 4828773
(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

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2106103) is [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is QSBNNAIFWJRHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c23-14-16-8-4-6-12-19(16)28-20-13-7-5-11-18(20)22(26)27-15-21(25)24-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,15H2,(H,24,25).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 394.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2106103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).