N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C36H38N4O6S — CID 46371152

About N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371152) has the molecular formula C36H38N4O6S and a molecular weight of 654.79 g/mol. Its IUPAC name is N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46371152
• Molecular Formula: C36H38N4O6S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.25
• IUPAC Name: N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2cc(C(=O)NCCS(=O)Cc3ccccc3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C36H38N4O6S/c1-45-29-16-27(17-30(19-29)46-2)36(43)38-31-18-26(35(42)37-13-14-47(44)23-24-7-4-3-5-8-24)11-12-33(31)39-20-25-15-28(22-39)32-9-6-10-34(41)40(32)21-25/h3-12,16-19,25,28H,13-15,20-23H2,1-2H3,(H,37,42)(H,38,43)
• InChIKey: NHNIKBJUIIFFLW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371152) is N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COc1cc(OC)cc(C(=O)Nc2cc(C(=O)NCCS(=O)Cc3ccccc3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is NHNIKBJUIIFFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6S/c1-45-29-16-27(17-30(19-29)46-2)36(43)38-31-18-26(35(42)37-13-14-47(44)23-24-7-4-3-5-8-24)11-12-33(31)39-20-25-15-28(22-39)32-9-6-10-34(41)40(32)21-25/h3-12,16-19,25,28H,13-15,20-23H2,1-2H3,(H,37,42)(H,38,43).

What are the key properties of N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 654.79 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfinylethyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).