1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone

C25H20ClN5O3S — CID 16956269

IUPAC1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H20ClN5O3S/c1-14-4-10-20(12-15(14)2)35(33,34)25-24-28-23(27-19-8-5-17(6-9-19)16(3)32)21-13-18(26)7-11-22(21)31(24)30-29-25/h4-13H,1-3H3,(H,27,28)
InChIKeyHABLKRTWPKPHAU-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.33
Rot. Bonds5

About 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone

1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone (PubChem CID 16956269) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
PubChem CID16956269
Molecular FormulaC25H20ClN5O3S
Molecular Weight505.99 g/mol
Exact Mass505.10
IUPAC Name1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H20ClN5O3S/c1-14-4-10-20(12-15(14)2)35(33,34)25-24-28-23(27-19-8-5-17(6-9-19)16(3)32)21-13-18(26)7-11-22(21)31(24)30-29-25/h4-13H,1-3H3,(H,27,28)
InChIKeyHABLKRTWPKPHAU-UHFFFAOYSA-N
XLogP5.33
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone (CID 16956269) is 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
The InChIKey is HABLKRTWPKPHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-14-4-10-20(12-15(14)2)35(33,34)25-24-28-23(27-19-8-5-17(6-9-19)16(3)32)21-13-18(26)7-11-22(21)31(24)30-29-25/h4-13H,1-3H3,(H,27,28).
What are the key properties of 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone?
1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone has a molecular weight of 505.99 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-chloro-3-(3,4-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 16956269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).