(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C21H22ClNO5S — CID 42986824

IUPAC(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClNO5S/c1-15(24)17-8-10-19(11-9-17)29(26,27)23-12-3-2-7-20(23)21(25)28-14-16-5-4-6-18(22)13-16/h4-6,8-11,13,20H,2-3,7,12,14H2,1H3
InChIKeyKUFIPIMEVYLMKY-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.83
Rot. Bonds6

About (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 42986824) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID42986824
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClNO5S/c1-15(24)17-8-10-19(11-9-17)29(26,27)23-12-3-2-7-20(23)21(25)28-14-16-5-4-6-18(22)13-16/h4-6,8-11,13,20H,2-3,7,12,14H2,1H3
InChIKeyKUFIPIMEVYLMKY-UHFFFAOYSA-N
XLogP3.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55391923
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
[2-(3-ethylanilino)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978014
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310667
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310662
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310683

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 42986824) is (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is KUFIPIMEVYLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-15(24)17-8-10-19(11-9-17)29(26,27)23-12-3-2-7-20(23)21(25)28-14-16-5-4-6-18(22)13-16/h4-6,8-11,13,20H,2-3,7,12,14H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 42986824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).