N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide

C36H38N2O5S2 — CID 142465109

About N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide

N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide (PubChem CID 142465109) has the molecular formula C36H38N2O5S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
• PubChem CID: 142465109
• Molecular Formula: C36H38N2O5S2
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.22
• IUPAC Name: N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
• SMILES: Cc1c(-c2cc(C(=O)NS(=O)(=O)c3ccccc3)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)sc2ccccc12
• InChI: InChI=1S/C36H38N2O5S2/c1-22-16-17-29(42-21-24-19-35(3,4)43-36(5,6)20-24)31-27(34(39)38-45(40,41)25-12-8-7-9-13-25)18-28(37-32(22)31)33-23(2)26-14-10-11-15-30(26)44-33/h7-18,24H,19-21H2,1-6H3,(H,38,39)
• InChIKey: FUIYKCZALNVMOF-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

The IUPAC name of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide (CID 142465109) is N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide.

What is the SMILES notation for N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

The canonical SMILES for N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)c3ccccc3)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)sc2ccccc12.

What is the InChIKey of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

The InChIKey is FUIYKCZALNVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5S2/c1-22-16-17-29(42-21-24-19-35(3,4)43-36(5,6)20-24)31-27(34(39)38-45(40,41)25-12-8-7-9-13-25)18-28(37-32(22)31)33-23(2)26-14-10-11-15-30(26)44-33/h7-18,24H,19-21H2,1-6H3,(H,38,39).

What are the key properties of N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide has a molecular weight of 642.84 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide is sourced from PubChem (CID 142465109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).