[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate

C28H36ClN3O4S — CID 58850357

IUPAC[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O4S/c29-23-11-13-26(14-12-23)37(34,35)32-25(7-4-8-27(32)22-9-10-22)20-36-28(33)30-24-15-17-31(18-16-24)19-21-5-2-1-3-6-21/h1-3,5-6,11-14,22,24-25,27H,4,7-10,15-20H2,(H,30,33)/t25-,27+/m1/s1
InChIKeyQJSOMGBXDBYNJB-VPUSJEBWSA-N
MW546.13 g/mol
LogP5.05
Rot. Bonds8

About [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate (PubChem CID 58850357) has the molecular formula C28H36ClN3O4S and a molecular weight of 546.13 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate
PubChem CID58850357
Molecular FormulaC28H36ClN3O4S
Molecular Weight546.13 g/mol
Exact Mass545.21
IUPAC Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O4S/c29-23-11-13-26(14-12-23)37(34,35)32-25(7-4-8-27(32)22-9-10-22)20-36-28(33)30-24-15-17-31(18-16-24)19-21-5-2-1-3-6-21/h1-3,5-6,11-14,22,24-25,27H,4,7-10,15-20H2,(H,30,33)/t25-,27+/m1/s1
InChIKeyQJSOMGBXDBYNJB-VPUSJEBWSA-N
XLogP5.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclohexylpiperidin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 10128622
N-(1-benzylpiperidin-4-yl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 42696611
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 58850150
4-hydroxybutyl N-(1-benzylpiperidin-4-yl)carbamate
CID 15676953
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27673196
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenylmethoxypropanamide
CID 46429379
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023
N-(1-benzylpiperidin-4-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55556316

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate?
The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate (CID 58850357) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate.
What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate?
The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate is O=C(NC1CCN(Cc2ccccc2)CC1)OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate?
The InChIKey is QJSOMGBXDBYNJB-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H36ClN3O4S/c29-23-11-13-26(14-12-23)37(34,35)32-25(7-4-8-27(32)22-9-10-22)20-36-28(33)30-24-15-17-31(18-16-24)19-21-5-2-1-3-6-21/h1-3,5-6,11-14,22,24-25,27H,4,7-10,15-20H2,(H,30,33)/t25-,27+/m1/s1.
What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate?
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate has a molecular weight of 546.13 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate is sourced from PubChem (CID 58850357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).