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

C22H25ClN2O5S — CID 46622331

IUPAC[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-16(21(26)24-15-17-7-9-19(23)10-8-17)30-22(27)18-11-13-25(14-12-18)31(28,29)20-5-3-2-4-6-20/h2-10,16,18H,11-15H2,1H3,(H,24,26)
InChIKeyUZKQEZUSTGFDMZ-UHFFFAOYSA-N
MW464.97 g/mol
LogP2.99
Rot. Bonds7

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

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 46622331) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID46622331
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-16(21(26)24-15-17-7-9-19(23)10-8-17)30-22(27)18-11-13-25(14-12-18)31(28,29)20-5-3-2-4-6-20/h2-10,16,18H,11-15H2,1H3,(H,24,26)
InChIKeyUZKQEZUSTGFDMZ-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641087
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 55422458
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036184
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 46622331) is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is UZKQEZUSTGFDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-16(21(26)24-15-17-7-9-19(23)10-8-17)30-22(27)18-11-13-25(14-12-18)31(28,29)20-5-3-2-4-6-20/h2-10,16,18H,11-15H2,1H3,(H,24,26).
What are the key properties of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 464.97 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 46622331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).