N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide

C31H30N4O5S3 — CID 3400166

About N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide (PubChem CID 3400166) has the molecular formula C31H30N4O5S3 and a molecular weight of 634.81 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 3400166
• Molecular Formula: C31H30N4O5S3
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.14
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
• SMILES: Cc1nnc(SCC2OC(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)OC(c3ccc(CO)cc3)C2C)s1
• InChI: InChI=1S/C31H30N4O5S3/c1-19-26(18-41-31-34-33-20(2)42-31)39-30(40-29(19)23-13-11-21(17-36)12-14-23)24-7-3-9-25(16-24)35-43(37,38)27-10-4-6-22-8-5-15-32-28(22)27/h3-16,19,26,29-30,35-36H,17-18H2,1-2H3
• InChIKey: OGPJJZODHYQUPV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide (CID 3400166) is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide is Cc1nnc(SCC2OC(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)OC(c3ccc(CO)cc3)C2C)s1.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

The InChIKey is OGPJJZODHYQUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S3/c1-19-26(18-41-31-34-33-20(2)42-31)39-30(40-29(19)23-13-11-21(17-36)12-14-23)24-7-3-9-25(16-24)35-43(37,38)27-10-4-6-22-8-5-15-32-28(22)27/h3-16,19,26,29-30,35-36H,17-18H2,1-2H3.

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide has a molecular weight of 634.81 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 3400166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).