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

C37H38N2O5S — CID 6707008

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6707008) has the molecular formula C37H38N2O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6707008
• Molecular Formula: C37H38N2O5S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C37H38N2O5S/c1-26(31-17-16-28-8-6-7-9-32(28)22-31)39(2)24-34-23-36(29-14-12-27(25-40)13-15-29)44-37(43-34)30-18-20-33(21-19-30)38-45(41,42)35-10-4-3-5-11-35/h3-22,26,34,36-38,40H,23-25H2,1-2H3/t26-,34+,36-,37-/m1/s1
• InChIKey: PVQPWISJGMJYAC-KNMAXZAISA-N
• XLogP: 7.37
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6707008) is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O1.

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

The InChIKey is PVQPWISJGMJYAC-KNMAXZAISA-N. The full InChI is InChI=1S/C37H38N2O5S/c1-26(31-17-16-28-8-6-7-9-32(28)22-31)39(2)24-34-23-36(29-14-12-27(25-40)13-15-29)44-37(43-34)30-18-20-33(21-19-30)38-45(41,42)35-10-4-3-5-11-35/h3-22,26,34,36-38,40H,23-25H2,1-2H3/t26-,34+,36-,37-/m1/s1.

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 622.79 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6707008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).