N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide

C25H22ClF3N4O4S — CID 155295007

About N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide (PubChem CID 155295007) has the molecular formula C25H22ClF3N4O4S and a molecular weight of 566.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide
• PubChem CID: 155295007
• Molecular Formula: C25H22ClF3N4O4S
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.10
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NC2CN(C(=O)Nc3ccc(F)c(Cl)c3)CN(Cc3ccc(F)cc3F)C2=O)cc1
• InChI: InChI=1S/C25H22ClF3N4O4S/c1-15-2-7-19(8-3-15)38(36,37)31-23-13-33(25(35)30-18-6-9-21(28)20(26)11-18)14-32(24(23)34)12-16-4-5-17(27)10-22(16)29/h2-11,23,31H,12-14H2,1H3,(H,30,35)
• InChIKey: BSKQAYLOHYLRLC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide (CID 155295007) is N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide is Cc1ccc(S(=O)(=O)NC2CN(C(=O)Nc3ccc(F)c(Cl)c3)CN(Cc3ccc(F)cc3F)C2=O)cc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide?

The InChIKey is BSKQAYLOHYLRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4S/c1-15-2-7-19(8-3-15)38(36,37)31-23-13-33(25(35)30-18-6-9-21(28)20(26)11-18)14-32(24(23)34)12-16-4-5-17(27)10-22(16)29/h2-11,23,31H,12-14H2,1H3,(H,30,35).

What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide?

N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide has a molecular weight of 566.99 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-4-oxo-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 155295007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).