8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide

C24H16Br2ClF3N6O2S — CID 157300179

IUPAC8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide
SMILESCc1cc(Br)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2c1.FC(F)(F)c1cc(Br)c2nc(Cl)ncc2c1
InChIInChI=1S/C15H13BrN4O2S.C9H3BrClF3N2/c1-9-6-10-8-18-15(20-14(10)13(16)7-9)19-11-2-4-12(5-3-11)23(17,21)22;10-6-2-5(9(12,13)14)1-4-3-15-8(11)16-7(4)6/h2-8H,1H3,(H2,17,21,22)(H,18,19,20);1-3H
InChIKeyBBUPJDFILCLTJZ-UHFFFAOYSA-N
MW704.75 g/mol
LogP7.16
Rot. Bonds3

About 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide

8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide (PubChem CID 157300179) has the molecular formula C24H16Br2ClF3N6O2S and a molecular weight of 704.75 g/mol. Its IUPAC name is 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide
PubChem CID157300179
Molecular FormulaC24H16Br2ClF3N6O2S
Molecular Weight704.75 g/mol
Exact Mass701.91
IUPAC Name8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide
SMILESCc1cc(Br)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2c1.FC(F)(F)c1cc(Br)c2nc(Cl)ncc2c1
InChIInChI=1S/C15H13BrN4O2S.C9H3BrClF3N2/c1-9-6-10-8-18-15(20-14(10)13(16)7-9)19-11-2-4-12(5-3-11)23(17,21)22;10-6-2-5(9(12,13)14)1-4-3-15-8(11)16-7(4)6/h2-8H,1H3,(H2,17,21,22)(H,18,19,20);1-3H
InChIKeyBBUPJDFILCLTJZ-UHFFFAOYSA-N
XLogP7.16
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide
CID 118126864
4-[[7-(5-chloro-2-methoxy-4-pyridinyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102551
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[4-(propan-2-ylamino)-5-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 164626218
5-chloro-2-N-(4-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768832
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
4-[[5-bromo-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751569
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide (CID 157300179) is 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide is Cc1cc(Br)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2c1.FC(F)(F)c1cc(Br)c2nc(Cl)ncc2c1.
What is the InChIKey of 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide?
The InChIKey is BBUPJDFILCLTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S.C9H3BrClF3N2/c1-9-6-10-8-18-15(20-14(10)13(16)7-9)19-11-2-4-12(5-3-11)23(17,21)22;10-6-2-5(9(12,13)14)1-4-3-15-8(11)16-7(4)6/h2-8H,1H3,(H2,17,21,22)(H,18,19,20);1-3H.
What are the key properties of 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide?
8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide has a molecular weight of 704.75 g/mol, XLogP of 7.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-6-(trifluoromethyl)quinazoline;4-[(8-bromo-6-methylquinazolin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 157300179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).