N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide

C31H33N3O4S — CID 72713010

About N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 72713010) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
• PubChem CID: 72713010
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
• SMILES: COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cncnc2OCc2ccccc2)cc1C(C)(C)C
• InChI: InChI=1S/C31H33N3O4S/c1-31(2,3)28-18-25(27-19-32-21-33-30(27)38-20-23-9-7-6-8-10-23)17-24(29(28)37-4)14-11-22-12-15-26(16-13-22)34-39(5,35)36/h6-19,21,34H,20H2,1-5H3/b14-11+
• InChIKey: GDPNZHWJHFKWNX-SDNWHVSQSA-N
• XLogP: 6.57
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 72713010) is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cncnc2OCc2ccccc2)cc1C(C)(C)C.

What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?

The InChIKey is GDPNZHWJHFKWNX-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-31(2,3)28-18-25(27-19-32-21-33-30(27)38-20-23-9-7-6-8-10-23)17-24(29(28)37-4)14-11-22-12-15-26(16-13-22)34-39(5,35)36/h6-19,21,34H,20H2,1-5H3/b14-11+.

What are the key properties of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide?

N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 543.69 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 72713010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).