N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C36H39ClN2O6S — CID 6686582

About N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6686582) has the molecular formula C36H39ClN2O6S and a molecular weight of 663.24 g/mol. Its IUPAC name is N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6686582
• Molecular Formula: C36H39ClN2O6S
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.22
• IUPAC Name: N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C36H39ClN2O6S/c1-25-33(23-39-20-18-36(41,19-21-39)29-14-16-30(37)17-15-29)44-35(45-34(25)27-12-10-26(24-40)11-13-27)28-6-5-7-31(22-28)38-46(42,43)32-8-3-2-4-9-32/h2-17,22,25,33-35,38,40-41H,18-21,23-24H2,1H3/t25-,33+,34?,35+/m0/s1
• InChIKey: ZAHWTASGTPJMOA-CQUOJPSFSA-N
• XLogP: 6.41
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6686582) is N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The InChIKey is ZAHWTASGTPJMOA-CQUOJPSFSA-N. The full InChI is InChI=1S/C36H39ClN2O6S/c1-25-33(23-39-20-18-36(41,19-21-39)29-14-16-30(37)17-15-29)44-35(45-34(25)27-12-10-26(24-40)11-13-27)28-6-5-7-31(22-28)38-46(42,43)32-8-3-2-4-9-32/h2-17,22,25,33-35,38,40-41H,18-21,23-24H2,1H3/t25-,33+,34?,35+/m0/s1.

What are the key properties of N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 663.24 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6686582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).