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

C38H39N3O5S — CID 6681260

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

N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6681260) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6681260
• Molecular Formula: C38H39N3O5S
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.26
• IUPAC Name: N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: CN(CCc1ccccn1)C[C@H]1OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C38H39N3O5S/c1-41(24-22-32-14-8-9-23-39-32)26-35-36(29-11-4-2-5-12-29)37(30-20-18-28(27-42)19-21-30)46-38(45-35)31-13-10-15-33(25-31)40-47(43,44)34-16-6-3-7-17-34/h2-21,23,25,35-38,40,42H,22,24,26-27H2,1H3/t35-,36-,37+,38?/m1/s1
• InChIKey: GWLXKUOXKOEDHC-FQLAWGDESA-N
• XLogP: 6.49
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6681260) is N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is CN(CCc1ccccn1)C[C@H]1OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1.

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

The InChIKey is GWLXKUOXKOEDHC-FQLAWGDESA-N. The full InChI is InChI=1S/C38H39N3O5S/c1-41(24-22-32-14-8-9-23-39-32)26-35-36(29-11-4-2-5-12-29)37(30-20-18-28(27-42)19-21-30)46-38(45-35)31-13-10-15-33(25-31)40-47(43,44)34-16-6-3-7-17-34/h2-21,23,25,35-38,40,42H,22,24,26-27H2,1H3/t35-,36-,37+,38?/m1/s1.

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

N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 649.81 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6681260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).