N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C22H16ClN5O7S — CID 43995520

About N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 43995520) has the molecular formula C22H16ClN5O7S and a molecular weight of 529.92 g/mol. Its IUPAC name is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
• PubChem CID: 43995520
• Molecular Formula: C22H16ClN5O7S
• Molecular Weight: 529.92 g/mol
• Exact Mass: 529.05
• IUPAC Name: N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
• SMILES: Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H16ClN5O7S/c1-12-20(27(30)31)10-15(11-21(12)28(32)33)36(34,35)25-19-9-14(7-8-17(19)23)26-13(2)24-18-6-4-3-5-16(18)22(26)29/h3-11,25H,1-2H3
• InChIKey: COZOJKJBTDNLDU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 167.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.92
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 43995520) is N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

The InChIKey is COZOJKJBTDNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O7S/c1-12-20(27(30)31)10-15(11-21(12)28(32)33)36(34,35)25-19-9-14(7-8-17(19)23)26-13(2)24-18-6-4-3-5-16(18)22(26)29/h3-11,25H,1-2H3.

What are the key properties of N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 529.92 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 43995520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).