4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide

C23H19BrN6O4S2 — CID 53337478

IUPAC4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C23H19BrN6O4S2/c24-16-7-11-17(12-8-16)35(31,32)23-22-27-21(19-3-1-2-4-20(19)30(22)29-28-23)26-14-13-15-5-9-18(10-6-15)36(25,33)34/h1-12H,13-14H2,(H,26,27)(H2,25,33,34)
InChIKeyUTOOBJYYNFQNEU-UHFFFAOYSA-N
MW587.48 g/mol
LogP3.17
Rot. Bonds7

About 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide

4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide (PubChem CID 53337478) has the molecular formula C23H19BrN6O4S2 and a molecular weight of 587.48 g/mol. Its IUPAC name is 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide
PubChem CID53337478
Molecular FormulaC23H19BrN6O4S2
Molecular Weight587.48 g/mol
Exact Mass586.01
IUPAC Name4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C23H19BrN6O4S2/c24-16-7-11-17(12-8-16)35(31,32)23-22-27-21(19-3-1-2-4-20(19)30(22)29-28-23)26-14-13-15-5-9-18(10-6-15)36(25,33)34/h1-12H,13-14H2,(H,26,27)(H2,25,33,34)
InChIKeyUTOOBJYYNFQNEU-UHFFFAOYSA-N
XLogP3.17
TPSA149.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine
CID 18590261
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878461
N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878552
N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878453
1-[4-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]phenyl]ethanone
CID 20878660
3-(4-methylphenyl)sulfonyl-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 7470701
N-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 71821097
3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 71699747
3-(benzenesulfonyl)-N-cyclopropyltriazolo[1,5-a]quinazolin-5-amine
CID 134790991
3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine
CID 51605746
3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 51365891
3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137386

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide (CID 53337478) is 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)cc1.
What is the InChIKey of 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is UTOOBJYYNFQNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O4S2/c24-16-7-11-17(12-8-16)35(31,32)23-22-27-21(19-3-1-2-4-20(19)30(22)29-28-23)26-14-13-15-5-9-18(10-6-15)36(25,33)34/h1-12H,13-14H2,(H,26,27)(H2,25,33,34).
What are the key properties of 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 587.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 53337478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).