[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C21H30N2O5S — CID 42899444

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H30N2O5S/c1-16(20(24)22-18-8-4-2-5-9-18)28-21(25)17-12-14-23(15-13-17)29(26,27)19-10-6-3-7-11-19/h3,6-7,10-11,16-18H,2,4-5,8-9,12-15H2,1H3,(H,22,24)
InChIKeyVLVSPWJPOSLWFU-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.47
Rot. Bonds6

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 42899444) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID42899444
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H30N2O5S/c1-16(20(24)22-18-8-4-2-5-9-18)28-21(25)17-12-14-23(15-13-17)29(26,27)19-10-6-3-7-11-19/h3,6-7,10-11,16-18H,2,4-5,8-9,12-15H2,1H3,(H,22,24)
InChIKeyVLVSPWJPOSLWFU-UHFFFAOYSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602992
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899440
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 42899444) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is VLVSPWJPOSLWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-16(20(24)22-18-8-4-2-5-9-18)28-21(25)17-12-14-23(15-13-17)29(26,27)19-10-6-3-7-11-19/h3,6-7,10-11,16-18H,2,4-5,8-9,12-15H2,1H3,(H,22,24).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 42899444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).