[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C29H38ClN3O4S — CID 10311969

IUPAC[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H38ClN3O4S/c30-24-12-14-27(15-13-24)38(35,36)33-26(10-7-11-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-16-25(17-21-32)31-18-5-2-6-19-31/h1,3-4,8-9,12-15,25-26,28H,2,5-7,10-11,16-22H2/t26-,28+/m1/s1
InChIKeyLTKKMSORNDRROD-IAPPQJPRSA-N
MW560.16 g/mol
LogP5.71
Rot. Bonds6

About [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 10311969) has the molecular formula C29H38ClN3O4S and a molecular weight of 560.16 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID10311969
Molecular FormulaC29H38ClN3O4S
Molecular Weight560.16 g/mol
Exact Mass559.23
IUPAC Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H38ClN3O4S/c30-24-12-14-27(15-13-24)38(35,36)33-26(10-7-11-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-16-25(17-21-32)31-18-5-2-6-19-31/h1,3-4,8-9,12-15,25-26,28H,2,5-7,10-11,16-22H2/t26-,28+/m1/s1
InChIKeyLTKKMSORNDRROD-IAPPQJPRSA-N
XLogP5.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.16
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-((2R,6S)-1-(4-chlorophenylsulfonyl)-6-(3,5-difluorophenyl)piperidin-2-yl)cyclopropyl 4-(piperidin-1-yl)piperidine-1-carboxylate
CID 11354073
[1-[1-(4-Chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 44438323
[1-[1-(4-Chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 44438345
[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] (2S)-4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methylpiperazine-1-carboxylate
CID 44438344
[1-[1-(4-Chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
CID 45263651
(2S)-9-(4-chlorophenylsulfonyl)-9-aza-bicyclo[3.3.1]nonan-2-yl 4-(piperidin-1-yl)piperidine-1-carboxylate
CID 9849211
[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 10120043
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 10129054
(1-(4-Chlorophenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)methyl 4-(piperidin-1-yl)piperidine-1-carboxylate
CID 10143259
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 10175216
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 10196568
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 10239951

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 10311969) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is LTKKMSORNDRROD-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H38ClN3O4S/c30-24-12-14-27(15-13-24)38(35,36)33-26(10-7-11-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-16-25(17-21-32)31-18-5-2-6-19-31/h1,3-4,8-9,12-15,25-26,28H,2,5-7,10-11,16-22H2/t26-,28+/m1/s1.
What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 560.16 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 10311969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).