4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C29H27N5O3S — CID 68942497

About 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 68942497) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
• PubChem CID: 68942497
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
• SMILES: CNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)S(=O)(=O)c4ccc(OC)cc4)c3)cc12
• InChI: InChI=1S/C29H27N5O3S/c1-30-29-27-17-23(9-14-28(27)32-20-33-29)22-7-5-6-21(16-22)18-34(19-24-8-3-4-15-31-24)38(35,36)26-12-10-25(37-2)11-13-26/h3-17,20H,18-19H2,1-2H3,(H,30,32,33)
• InChIKey: XOYJIWMDVAPMAR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 68942497) is 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is CNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)S(=O)(=O)c4ccc(OC)cc4)c3)cc12.

What is the InChIKey of 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?

The InChIKey is XOYJIWMDVAPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-30-29-27-17-23(9-14-28(27)32-20-33-29)22-7-5-6-21(16-22)18-34(19-24-8-3-4-15-31-24)38(35,36)26-12-10-25(37-2)11-13-26/h3-17,20H,18-19H2,1-2H3,(H,30,32,33).

What are the key properties of 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?

4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 68942497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).