[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C21H31N3O5S — CID 55641235

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H31N3O5S/c1-15-6-3-4-8-19(15)23-20(25)16(2)29-21(26)17-9-12-24(13-10-17)30(27,28)18-7-5-11-22-14-18/h5,7,11,14-17,19H,3-4,6,8-10,12-13H2,1-2H3,(H,23,25)
InChIKeyONTAQXUMLGYZKS-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.11
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641235) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641235
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H31N3O5S/c1-15-6-3-4-8-19(15)23-20(25)16(2)29-21(26)17-9-12-24(13-10-17)30(27,28)18-7-5-11-22-14-18/h5,7,11,14-17,19H,3-4,6,8-10,12-13H2,1-2H3,(H,23,25)
InChIKeyONTAQXUMLGYZKS-UHFFFAOYSA-N
XLogP2.11
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602992
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31432669
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641063
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602577
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641087
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602518
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641235) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is ONTAQXUMLGYZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-15-6-3-4-8-19(15)23-20(25)16(2)29-21(26)17-9-12-24(13-10-17)30(27,28)18-7-5-11-22-14-18/h5,7,11,14-17,19H,3-4,6,8-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).