[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate

C25H31ClN4O4S — CID 58850174

IUPAC[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESO=C(OC[C@@H]1CCC[C@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H31ClN4O4S/c26-20-9-11-22(12-10-20)35(32,33)30-21(4-3-5-23(30)19-7-8-19)18-34-25(31)29-16-14-28(15-17-29)24-6-1-2-13-27-24/h1-2,6,9-13,19,21,23H,3-5,7-8,14-18H2/t21-,23+/m0/s1
InChIKeyYWQWVMYPJYXRPL-JTHBVZDNSA-N
MW519.07 g/mol
LogP4.02
Rot. Bonds6

About [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 58850174) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID58850174
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESO=C(OC[C@@H]1CCC[C@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H31ClN4O4S/c26-20-9-11-22(12-10-20)35(32,33)30-21(4-3-5-23(30)19-7-8-19)18-34-25(31)29-16-14-28(15-17-29)24-6-1-2-13-27-24/h1-2,6,9-13,19,21,23H,3-5,7-8,14-18H2/t21-,23+/m0/s1
InChIKeyYWQWVMYPJYXRPL-JTHBVZDNSA-N
XLogP4.02
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 10152239
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate
CID 58850357
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclohexylpiperidin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 10128622
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
2-hydroxyethyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 79346353
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate (CID 58850174) is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate is O=C(OC[C@@H]1CCC[C@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is YWQWVMYPJYXRPL-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c26-20-9-11-22(12-10-20)35(32,33)30-21(4-3-5-23(30)19-7-8-19)18-34-25(31)29-16-14-28(15-17-29)24-6-1-2-13-27-24/h1-2,6,9-13,19,21,23H,3-5,7-8,14-18H2/t21-,23+/m0/s1.
What are the key properties of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate?
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 519.07 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 58850174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).