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

C36H39ClN2O6S — CID 6679720

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

N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6679720) has the molecular formula C36H39ClN2O6S and a molecular weight of 663.24 g/mol. Its IUPAC name is N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6679720
• Molecular Formula: C36H39ClN2O6S
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.22
• IUPAC Name: N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C36H39ClN2O6S/c37-31-16-14-30(15-17-31)36(41)18-20-39(21-19-36)24-32-22-34(28-10-8-27(25-40)9-11-28)45-35(44-32)29-12-6-26(7-13-29)23-38-46(42,43)33-4-2-1-3-5-33/h1-17,32,34-35,38,40-41H,18-25H2/t32-,34+,35?/m0/s1
• InChIKey: BFOUVKSQWYAGNL-XLJJIGNASA-N
• XLogP: 5.84
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6679720) is N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is BFOUVKSQWYAGNL-XLJJIGNASA-N. The full InChI is InChI=1S/C36H39ClN2O6S/c37-31-16-14-30(15-17-31)36(41)18-20-39(21-19-36)24-32-22-34(28-10-8-27(25-40)9-11-28)45-35(44-32)29-12-6-26(7-13-29)23-38-46(42,43)33-4-2-1-3-5-33/h1-17,32,34-35,38,40-41H,18-25H2/t32-,34+,35?/m0/s1.

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

N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 663.24 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).