[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C29H36ClF2N3O4S — CID 58850131

IUPAC[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H36ClF2N3O4S/c30-22-7-9-27(10-8-22)40(37,38)35-26(5-4-6-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-11-25(12-16-34)33-13-2-1-3-14-33/h7-10,17-19,25-26,28H,1-6,11-16,20H2
InChIKeyGENDGMJZVTUESB-UHFFFAOYSA-N
MW596.14 g/mol
LogP5.99
Rot. Bonds6

About [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 58850131) has the molecular formula C29H36ClF2N3O4S and a molecular weight of 596.14 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID58850131
Molecular FormulaC29H36ClF2N3O4S
Molecular Weight596.14 g/mol
Exact Mass595.21
IUPAC Name[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H36ClF2N3O4S/c30-22-7-9-27(10-8-22)40(37,38)35-26(5-4-6-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-11-25(12-16-34)33-13-2-1-3-14-33/h7-10,17-19,25-26,28H,1-6,11-16,20H2
InChIKeyGENDGMJZVTUESB-UHFFFAOYSA-N
XLogP5.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.14
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 158040753
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163912900
[4-(4-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)morpholin-3-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 67347004
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850147
[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate
CID 67587382
[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
CID 58850315

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 58850131) is [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is GENDGMJZVTUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF2N3O4S/c30-22-7-9-27(10-8-22)40(37,38)35-26(5-4-6-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-11-25(12-16-34)33-13-2-1-3-14-33/h7-10,17-19,25-26,28H,1-6,11-16,20H2.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 596.14 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 58850131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).