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

C24H36N2O5S — CID 25163820

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1C
InChIInChI=1S/C24H36N2O5S/c1-16-9-10-21(15-18(16)3)32(29,30)26-13-11-20(12-14-26)24(28)31-19(4)23(27)25-22-8-6-5-7-17(22)2/h9-10,15,17,19-20,22H,5-8,11-14H2,1-4H3,(H,25,27)
InChIKeyXSAWMTHPVDUSMH-UHFFFAOYSA-N
MW464.63 g/mol
LogP3.33
Rot. Bonds6

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

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 25163820) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID25163820
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1C
InChIInChI=1S/C24H36N2O5S/c1-16-9-10-21(15-18(16)3)32(29,30)26-13-11-20(12-14-26)24(28)31-19(4)23(27)25-22-8-6-5-7-17(22)2/h9-10,15,17,19-20,22H,5-8,11-14H2,1-4H3,(H,25,27)
InChIKeyXSAWMTHPVDUSMH-UHFFFAOYSA-N
XLogP3.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 25163820) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XSAWMTHPVDUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-16-9-10-21(15-18(16)3)32(29,30)26-13-11-20(12-14-26)24(28)31-19(4)23(27)25-22-8-6-5-7-17(22)2/h9-10,15,17,19-20,22H,5-8,11-14H2,1-4H3,(H,25,27).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25163820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).