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

C23H34N2O5S — CID 46791211

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3CCCCC3C)CC2)cc1C
InChIInChI=1S/C23H34N2O5S/c1-16-8-9-20(14-18(16)3)31(28,29)25-12-10-19(11-13-25)23(27)30-15-22(26)24-21-7-5-4-6-17(21)2/h8-9,14,17,19,21H,4-7,10-13,15H2,1-3H3,(H,24,26)
InChIKeyIIUFLIPZORDXAB-UHFFFAOYSA-N
MW450.60 g/mol
LogP2.94
Rot. Bonds6

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

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46791211) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46791211
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3CCCCC3C)CC2)cc1C
InChIInChI=1S/C23H34N2O5S/c1-16-8-9-20(14-18(16)3)31(28,29)25-12-10-19(11-13-25)23(27)30-15-22(26)24-21-7-5-4-6-17(21)2/h8-9,14,17,19,21H,4-7,10-13,15H2,1-3H3,(H,24,26)
InChIKeyIIUFLIPZORDXAB-UHFFFAOYSA-N
XLogP2.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42979409
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 129375967
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 42899454
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24819668
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2484340
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3893462
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699389
N-[(1R,2R)-2-methylcyclohexyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40563886

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 46791211) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3CCCCC3C)CC2)cc1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IIUFLIPZORDXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-8-9-20(14-18(16)3)31(28,29)25-12-10-19(11-13-25)23(27)30-15-22(26)24-21-7-5-4-6-17(21)2/h8-9,14,17,19,21H,4-7,10-13,15H2,1-3H3,(H,24,26).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46791211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).