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

C35H38N4O7S — CID 6686467

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

N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6686467) has the molecular formula C35H38N4O7S and a molecular weight of 658.78 g/mol. Its IUPAC name is N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6686467
• Molecular Formula: C35H38N4O7S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.25
• IUPAC Name: N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]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]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C35H38N4O7S/c1-25-33(23-37-18-20-38(21-19-37)30-14-16-31(17-15-30)39(41)42)45-35(46-34(25)27-12-10-26(24-40)11-13-27)28-6-5-7-29(22-28)36-47(43,44)32-8-3-2-4-9-32/h2-17,22,25,33-36,40H,18-21,23-24H2,1H3/t25-,33+,34?,35+/m0/s1
• InChIKey: OVRYNZDNLPWDLD-CQUOJPSFSA-N
• XLogP: 5.50
• TPSA: 134.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6686467) is N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]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]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is OVRYNZDNLPWDLD-CQUOJPSFSA-N. The full InChI is InChI=1S/C35H38N4O7S/c1-25-33(23-37-18-20-38(21-19-37)30-14-16-31(17-15-30)39(41)42)45-35(46-34(25)27-12-10-26(24-40)11-13-27)28-6-5-7-29(22-28)36-47(43,44)32-8-3-2-4-9-32/h2-17,22,25,33-36,40H,18-21,23-24H2,1H3/t25-,33+,34?,35+/m0/s1.

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

N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 658.78 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6686467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).