[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate

C26H40N2O5S — CID 25162207

IUPAC[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C26H40N2O5S/c1-19(24(29)27(5)22-9-7-6-8-10-22)33-25(30)20-15-17-28(18-16-20)34(31,32)23-13-11-21(12-14-23)26(2,3)4/h11-14,19-20,22H,6-10,15-18H2,1-5H3
InChIKeyFRLWNUIOPFJRPX-UHFFFAOYSA-N
MW492.68 g/mol
LogP4.11
Rot. Bonds6

About [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate

[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 25162207) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID25162207
Molecular FormulaC26H40N2O5S
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C26H40N2O5S/c1-19(24(29)27(5)22-9-7-6-8-10-22)33-25(30)20-15-17-28(18-16-20)34(31,32)23-13-11-21(12-14-23)26(2,3)4/h11-14,19-20,22H,6-10,15-18H2,1-5H3
InChIKeyFRLWNUIOPFJRPX-UHFFFAOYSA-N
XLogP4.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 46658315
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8746180
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 8635643
N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559574
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641063
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate (CID 25162207) is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FRLWNUIOPFJRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-19(24(29)27(5)22-9-7-6-8-10-22)33-25(30)20-15-17-28(18-16-20)34(31,32)23-13-11-21(12-14-23)26(2,3)4/h11-14,19-20,22H,6-10,15-18H2,1-5H3.
What are the key properties of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).