N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C29H32N2O5S — CID 1170524

About N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1170524) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1170524
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• SMILES: COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C29H32N2O5S/c1-29(2,3)23-11-13-24(14-12-23)37(33,34)31(18-20-9-7-6-8-10-20)19-22-15-21-16-26(35-4)27(36-5)17-25(21)30-28(22)32/h6-17H,18-19H2,1-5H3,(H,30,32)
• InChIKey: MITYTLTZRFDLRQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The IUPAC name of N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1170524) is N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1OC.

What is the InChIKey of N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The InChIKey is MITYTLTZRFDLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-29(2,3)23-11-13-24(14-12-23)37(33,34)31(18-20-9-7-6-8-10-20)19-22-15-21-16-26(35-4)27(36-5)17-25(21)30-28(22)32/h6-17H,18-19H2,1-5H3,(H,30,32).

What are the key properties of N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 520.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1170524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).