[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C23H27ClN2O5S — CID 46512190

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C)n1C1CC1
InChIInChI=1S/C23H27ClN2O5S/c1-15-12-21(16(2)26(15)19-7-8-19)22(27)14-31-23(28)17-4-3-11-25(13-17)32(29,30)20-9-5-18(24)6-10-20/h5-6,9-10,12,17,19H,3-4,7-8,11,13-14H2,1-2H3
InChIKeyIMXQPTHIHITGMQ-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.92
Rot. Bonds7

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46512190) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46512190
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C)n1C1CC1
InChIInChI=1S/C23H27ClN2O5S/c1-15-12-21(16(2)26(15)19-7-8-19)22(27)14-31-23(28)17-4-3-11-25(13-17)32(29,30)20-9-5-18(24)6-10-20/h5-6,9-10,12,17,19H,3-4,7-8,11,13-14H2,1-2H3
InChIKeyIMXQPTHIHITGMQ-UHFFFAOYSA-N
XLogP3.92
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510779
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 46512190) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is Cc1cc(C(=O)COC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IMXQPTHIHITGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-15-12-21(16(2)26(15)19-7-8-19)22(27)14-31-23(28)17-4-3-11-25(13-17)32(29,30)20-9-5-18(24)6-10-20/h5-6,9-10,12,17,19H,3-4,7-8,11,13-14H2,1-2H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 479.00 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46512190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).