[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C22H27N3O5S — CID 55641087

IUPAC[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(CNC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16-5-7-18(8-6-16)14-24-21(26)17(2)30-22(27)19-9-12-25(13-10-19)31(28,29)20-4-3-11-23-15-20/h3-8,11,15,17,19H,9-10,12-14H2,1-2H3,(H,24,26)
InChIKeyCTWWFCGDWORGAY-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.04
Rot. Bonds7

About [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641087) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641087
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(CNC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16-5-7-18(8-6-16)14-24-21(26)17(2)30-22(27)19-9-12-25(13-10-19)31(28,29)20-4-3-11-23-15-20/h3-8,11,15,17,19H,9-10,12-14H2,1-2H3,(H,24,26)
InChIKeyCTWWFCGDWORGAY-UHFFFAOYSA-N
XLogP2.04
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602992
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641063
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641235
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602577
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602518
N-[[4-(methylcarbamoyl)phenyl]methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30902817
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641087) is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is Cc1ccc(CNC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is CTWWFCGDWORGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16-5-7-18(8-6-16)14-24-21(26)17(2)30-22(27)19-9-12-25(13-10-19)31(28,29)20-4-3-11-23-15-20/h3-8,11,15,17,19H,9-10,12-14H2,1-2H3,(H,24,26).
What are the key properties of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).