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

C28H30N4O5S2 — CID 4996420

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 4996420) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 4996420
• Molecular Formula: C28H30N4O5S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.17
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: CC1C(CSc2nncn2C)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C28H30N4O5S2/c1-19-25(17-38-28-30-29-18-32(28)2)36-27(37-26(19)21-13-11-20(16-33)12-14-21)22-7-6-8-23(15-22)31-39(34,35)24-9-4-3-5-10-24/h3-15,18-19,25-27,31,33H,16-17H2,1-2H3
• InChIKey: OFFMFVNTVBOGGV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 4996420) is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is CC1C(CSc2nncn2C)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is OFFMFVNTVBOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-19-25(17-38-28-30-29-18-32(28)2)36-27(37-26(19)21-13-11-20(16-33)12-14-21)22-7-6-8-23(15-22)31-39(34,35)24-9-4-3-5-10-24/h3-15,18-19,25-27,31,33H,16-17H2,1-2H3.

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 566.71 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4996420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).