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

C38H44N2O5S — CID 6699702

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

N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6699702) has the molecular formula C38H44N2O5S and a molecular weight of 640.85 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6699702
• Molecular Formula: C38H44N2O5S
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.30
• IUPAC Name: N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1
• InChI: InChI=1S/C38H44N2O5S/c41-28-29-17-19-31(20-18-29)37-25-35(27-40-21-7-2-1-3-8-22-40)44-38(45-37)34-14-10-13-33(24-34)32-12-9-11-30(23-32)26-39-46(42,43)36-15-5-4-6-16-36/h4-6,9-20,23-24,35,37-39,41H,1-3,7-8,21-22,25-28H2/t35-,37+,38+/m1/s1
• InChIKey: FSNAQUQBZOROKY-JSIAWMENSA-N
• XLogP: 7.14
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6699702) is N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1.

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

The InChIKey is FSNAQUQBZOROKY-JSIAWMENSA-N. The full InChI is InChI=1S/C38H44N2O5S/c41-28-29-17-19-31(20-18-29)37-25-35(27-40-21-7-2-1-3-8-22-40)44-38(45-37)34-14-10-13-33(24-34)32-12-9-11-30(23-32)26-39-46(42,43)36-15-5-4-6-16-36/h4-6,9-20,23-24,35,37-39,41H,1-3,7-8,21-22,25-28H2/t35-,37+,38+/m1/s1.

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

N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 640.85 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6699702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).