2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide

C31H34N6O8S — CID 175833599

About 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide

2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide (PubChem CID 175833599) has the molecular formula C31H34N6O8S and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide.

Molecular Properties

• Compound Name: 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide
• PubChem CID: 175833599
• Molecular Formula: C31H34N6O8S
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.22
• IUPAC Name: 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide
• SMILES: CC(CCn1ccc(-c2ccc(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C31H34N6O8S/c1-31(46(2,42)43,30(39)33-45-29-5-3-4-18-44-29)15-17-35-16-14-25(19-28(35)38)23-8-10-24(11-9-23)27-21-36(34-32-27)20-22-6-12-26(13-7-22)37(40)41/h6-14,16,19,21,29H,3-5,15,17-18,20H2,1-2H3,(H,33,39)
• InChIKey: GAMBZLZAUVZVDB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 177.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide?

The IUPAC name of 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide (CID 175833599) is 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide.

What is the SMILES notation for 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide?

The canonical SMILES for 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide is CC(CCn1ccc(-c2ccc(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.

What is the InChIKey of 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide?

The InChIKey is GAMBZLZAUVZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O8S/c1-31(46(2,42)43,30(39)33-45-29-5-3-4-18-44-29)15-17-35-16-14-25(19-28(35)38)23-8-10-24(11-9-23)27-21-36(34-32-27)20-22-6-12-26(13-7-22)37(40)41/h6-14,16,19,21,29H,3-5,15,17-18,20H2,1-2H3,(H,33,39).

What are the key properties of 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide?

2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide has a molecular weight of 650.71 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 175833599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).