4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide

C27H20N4O4S — CID 122211920

IUPAC4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(-c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H20N4O4S/c1-18-10-16-21(17-11-18)36(34,35)30-25-9-5-3-7-23(25)27-28-24-8-4-2-6-22(24)26(29-27)19-12-14-20(15-13-19)31(32)33/h2-17,30H,1H3
InChIKeyPAVKPEJPKGOSBE-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.98
Rot. Bonds6

About 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide

4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide (PubChem CID 122211920) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide
PubChem CID122211920
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC Name4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(-c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H20N4O4S/c1-18-10-16-21(17-11-18)36(34,35)30-25-9-5-3-7-23(25)27-28-24-8-4-2-6-22(24)26(29-27)19-12-14-20(15-13-19)31(32)33/h2-17,30H,1H3
InChIKeyPAVKPEJPKGOSBE-UHFFFAOYSA-N
XLogP5.98
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 91823769
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
CID 3100260
N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
CID 17319797
4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
CID 17380466
N-[2-(4-methyl-2-pyridinyl)phenyl]-4-nitrobenzenesulfonamide;palladium;pyridine;hydrofluoride
CID 44540975
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 139253973

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide (CID 122211920) is 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(-c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is PAVKPEJPKGOSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-18-10-16-21(17-11-18)36(34,35)30-25-9-5-3-7-23(25)27-28-24-8-4-2-6-22(24)26(29-27)19-12-14-20(15-13-19)31(32)33/h2-17,30H,1H3.
What are the key properties of 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 496.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122211920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).