[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate

C28H40ClN3O4S — CID 143020527

IUPAC[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)CCC3=CCCC=C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H40ClN3O4S/c1-22-7-6-10-26(32(22)37(34,35)27-13-11-24(29)12-14-27)21-36-28(33)31-19-16-25(17-20-31)30(2)18-15-23-8-4-3-5-9-23/h4,8-9,11-14,22,25-26H,3,5-7,10,15-21H2,1-2H3/t22-,26-/m1/s1
InChIKeyZWGXOELXTWPDDP-ATIYNZHBSA-N
MW550.17 g/mol
LogP5.47
Rot. Bonds8

About [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate (PubChem CID 143020527) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
PubChem CID143020527
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC Name[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)CCC3=CCCC=C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H40ClN3O4S/c1-22-7-6-10-26(32(22)37(34,35)27-13-11-24(29)12-14-27)21-36-28(33)31-19-16-25(17-20-31)30(2)18-15-23-8-4-3-5-9-23/h4,8-9,11-14,22,25-26H,3,5-7,10,15-21H2,1-2H3/t22-,26-/m1/s1
InChIKeyZWGXOELXTWPDDP-ATIYNZHBSA-N
XLogP5.47
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate?
The IUPAC name of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate (CID 143020527) is [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate?
The canonical SMILES for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate is C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)CCC3=CCCC=C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate?
The InChIKey is ZWGXOELXTWPDDP-ATIYNZHBSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-22-7-6-10-26(32(22)37(34,35)27-13-11-24(29)12-14-27)21-36-28(33)31-19-16-25(17-20-31)30(2)18-15-23-8-4-3-5-9-23/h4,8-9,11-14,22,25-26H,3,5-7,10,15-21H2,1-2H3/t22-,26-/m1/s1.
What are the key properties of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate?
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate has a molecular weight of 550.17 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 143020527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).