[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H31N3O5S — CID 24983066

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3(C#N)CCCCC3)CC2)cc1C
InChIInChI=1S/C23H31N3O5S/c1-17-6-7-20(14-18(17)2)32(29,30)26-12-8-19(9-13-26)22(28)31-15-21(27)25-23(16-24)10-4-3-5-11-23/h6-7,14,19H,3-5,8-13,15H2,1-2H3,(H,25,27)
InChIKeyBHDHPHBAHRPPER-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.59
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24983066) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24983066
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3(C#N)CCCCC3)CC2)cc1C
InChIInChI=1S/C23H31N3O5S/c1-17-6-7-20(14-18(17)2)32(29,30)26-12-8-19(9-13-26)22(28)31-15-21(27)25-23(16-24)10-4-3-5-11-23/h6-7,14,19H,3-5,8-13,15H2,1-2H3,(H,25,27)
InChIKeyBHDHPHBAHRPPER-UHFFFAOYSA-N
XLogP2.59
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686724
[1-(Benzylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24687337
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979514
[1-(Carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 3990865
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 5154592
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 18208408
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24366034
Methyl 1-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 24979195
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980178
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24982631
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 25162703
[2-[Benzyl(methyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24981672

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24983066) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3(C#N)CCCCC3)CC2)cc1C.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BHDHPHBAHRPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-17-6-7-20(14-18(17)2)32(29,30)26-12-8-19(9-13-26)22(28)31-15-21(27)25-23(16-24)10-4-3-5-11-23/h6-7,14,19H,3-5,8-13,15H2,1-2H3,(H,25,27).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24983066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).