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

C29H34N2O5S — CID 6680446

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

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6680446) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6680446
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C=CCN(C)C[C@H]1OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C29H34N2O5S/c1-4-17-31(3)19-27-21(2)28(23-15-13-22(20-32)14-16-23)36-29(35-27)24-9-8-10-25(18-24)30-37(33,34)26-11-6-5-7-12-26/h4-16,18,21,27-30,32H,1,17,19-20H2,2-3H3/t21-,27+,28?,29?/m0/s1
• InChIKey: GVYOIQBBBMLNQF-BSVSAPKXSA-N
• XLogP: 4.89
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6680446) is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

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

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

The InChIKey is GVYOIQBBBMLNQF-BSVSAPKXSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-4-17-31(3)19-27-21(2)28(23-15-13-22(20-32)14-16-23)36-29(35-27)24-9-8-10-25(18-24)30-37(33,34)26-11-6-5-7-12-26/h4-16,18,21,27-30,32H,1,17,19-20H2,2-3H3/t21-,27+,28?,29?/m0/s1.

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

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 522.67 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6680446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).