[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate

C27H34ClN3O4S — CID 58850229

About [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate (PubChem CID 58850229) has the molecular formula C27H34ClN3O4S and a molecular weight of 532.11 g/mol. Its IUPAC name is [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
• PubChem CID: 58850229
• Molecular Formula: C27H34ClN3O4S
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.20
• IUPAC Name: [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
• SMILES: C[C@@H]1CCC[C@H](COC(=O)N2CCCC(N3Cc4ccccc4C3)C2)N1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H34ClN3O4S/c1-20-6-4-9-25(31(20)36(33,34)26-13-11-23(28)12-14-26)19-35-27(32)29-15-5-10-24(18-29)30-16-21-7-2-3-8-22(21)17-30/h2-3,7-8,11-14,20,24-25H,4-6,9-10,15-19H2,1H3/t20-,24?,25-/m1/s1
• InChIKey: GBWDRHXUZHOLSY-CLIADVIRSA-N
• XLogP: 4.89
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.11
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate (CID 58850229) is [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate is C[C@@H]1CCC[C@H](COC(=O)N2CCCC(N3Cc4ccccc4C3)C2)N1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate?

The InChIKey is GBWDRHXUZHOLSY-CLIADVIRSA-N. The full InChI is InChI=1S/C27H34ClN3O4S/c1-20-6-4-9-25(31(20)36(33,34)26-13-11-23(28)12-14-26)19-35-27(32)29-15-5-10-24(18-29)30-16-21-7-2-3-8-22(21)17-30/h2-3,7-8,11-14,20,24-25H,4-6,9-10,15-19H2,1H3/t20-,24?,25-/m1/s1.

What are the key properties of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate?

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 532.11 g/mol, XLogP of 4.89, 5 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 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58850229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).