[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate

C17H22ClNO3S — CID 42967430

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESCC1CCCCC1NC(=O)COC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3S/c1-12-4-2-3-5-15(12)19-16(20)10-22-17(21)11-23-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyLIACODHEGXWOMA-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.67
Rot. Bonds6

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 42967430) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID42967430
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESCC1CCCCC1NC(=O)COC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3S/c1-12-4-2-3-5-15(12)19-16(20)10-22-17(21)11-23-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyLIACODHEGXWOMA-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549546
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 11922951
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46794784
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635099
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2558019
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 11909145
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2558022

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate (CID 42967430) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate is CC1CCCCC1NC(=O)COC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is LIACODHEGXWOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-12-4-2-3-5-15(12)19-16(20)10-22-17(21)11-23-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 355.89 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 42967430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).