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

C31H31NO6S2 — CID 6680556

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

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6680556) has the molecular formula C31H31NO6S2 and a molecular weight of 577.72 g/mol. Its IUPAC name is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6680556
• Molecular Formula: C31H31NO6S2
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.16
• IUPAC Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CSc1ccc(O)cc1
• InChI: InChI=1S/C31H31NO6S2/c1-21-29(20-39-27-16-14-26(34)15-17-27)37-31(38-30(21)23-12-10-22(19-33)11-13-23)24-6-5-7-25(18-24)32-40(35,36)28-8-3-2-4-9-28/h2-18,21,29-34H,19-20H2,1H3/t21-,29+,30?,31?/m0/s1
• InChIKey: WIXHBAQZSLDMHD-ZYSGKUIOSA-N
• XLogP: 6.27
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6680556) is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CSc1ccc(O)cc1.

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

The InChIKey is WIXHBAQZSLDMHD-ZYSGKUIOSA-N. The full InChI is InChI=1S/C31H31NO6S2/c1-21-29(20-39-27-16-14-26(34)15-17-27)37-31(38-30(21)23-12-10-22(19-33)11-13-23)24-6-5-7-25(18-24)32-40(35,36)28-8-3-2-4-9-28/h2-18,21,29-34H,19-20H2,1H3/t21-,29+,30?,31?/m0/s1.

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

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 577.72 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6680556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).