6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine

C28H20BrN5O4S — CID 4063437

IUPAC6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine
SMILESCc1ccc(S(=O)(=O)c2ccc(C=NNc3nc(-c4ccccc4)c4cc(Br)ccc4n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H20BrN5O4S/c1-18-7-11-22(12-8-18)39(37,38)26-14-9-19(15-25(26)34(35)36)17-30-33-28-31-24-13-10-21(29)16-23(24)27(32-28)20-5-3-2-4-6-20/h2-17H,1H3,(H,31,32,33)
InChIKeyFGAWIYLCQLTMQF-UHFFFAOYSA-N
MW602.47 g/mol
LogP6.55
Rot. Bonds7

About 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine

6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine (PubChem CID 4063437) has the molecular formula C28H20BrN5O4S and a molecular weight of 602.47 g/mol. Its IUPAC name is 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine
PubChem CID4063437
Molecular FormulaC28H20BrN5O4S
Molecular Weight602.47 g/mol
Exact Mass601.04
IUPAC Name6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine
SMILESCc1ccc(S(=O)(=O)c2ccc(C=NNc3nc(-c4ccccc4)c4cc(Br)ccc4n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H20BrN5O4S/c1-18-7-11-22(12-8-18)39(37,38)26-14-9-19(15-25(26)34(35)36)17-30-33-28-31-24-13-10-21(29)16-23(24)27(32-28)20-5-3-2-4-6-20/h2-17H,1H3,(H,31,32,33)
InChIKeyFGAWIYLCQLTMQF-UHFFFAOYSA-N
XLogP6.55
TPSA127.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine
CID 126836670
6-bromo-4-(4-chlorophenyl)-N-(quinolin-6-ylmethylideneamino)quinazolin-2-amine
CID 91941799
2-[(E)-[(6-bromo-4-phenylquinazolin-2-yl)hydrazinylidene]methyl]naphthalen-1-ol
CID 135521814
3-[(E)-[(6-bromo-4-phenylquinazolin-2-yl)hydrazinylidene]methyl]-1H-quinolin-2-one
CID 135533175
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methyl-4-phenylquinazolin-2-amine
CID 75534449
6-chloro-4-phenyl-N-[(Z)-quinoxalin-6-ylmethylideneamino]quinazolin-2-amine
CID 6184611
3-[(E)-[(6-methyl-4-phenylquinazolin-2-yl)hydrazinylidene]methyl]-1H-quinolin-2-one
CID 135529630
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
4-(4-methylphenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-phenyl-1,3-thiazol-2-amine
CID 94848941
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine?
The IUPAC name of 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine (CID 4063437) is 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine is Cc1ccc(S(=O)(=O)c2ccc(C=NNc3nc(-c4ccccc4)c4cc(Br)ccc4n3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine?
The InChIKey is FGAWIYLCQLTMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN5O4S/c1-18-7-11-22(12-8-18)39(37,38)26-14-9-19(15-25(26)34(35)36)17-30-33-28-31-24-13-10-21(29)16-23(24)27(32-28)20-5-3-2-4-6-20/h2-17H,1H3,(H,31,32,33).
What are the key properties of 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine?
6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine has a molecular weight of 602.47 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[4-(4-methylphenyl)sulfonyl-3-nitrophenyl]methylideneamino]-4-phenylquinazolin-2-amine is sourced from PubChem (CID 4063437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).