[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C22H31ClN2O5S — CID 24819864

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H31ClN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26)
InChIKeyZDEYALZKQPVXIG-UHFFFAOYSA-N
MW471.02 g/mol
LogP3.37
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24819864) has the molecular formula C22H31ClN2O5S and a molecular weight of 471.02 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24819864
Molecular FormulaC22H31ClN2O5S
Molecular Weight471.02 g/mol
Exact Mass470.16
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H31ClN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26)
InChIKeyZDEYALZKQPVXIG-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 53.37
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-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 24819864) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZDEYALZKQPVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O5S/c1-15-5-3-4-6-20(15)24-21(26)16(2)30-22(27)17-11-13-25(14-12-17)31(28,29)19-9-7-18(23)8-10-19/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H,24,26).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 471.02 g/mol, XLogP of 3.37, 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-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24819864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).