1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide

C21H19BrN6O3S — CID 16832868

IUPAC1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C21H19BrN6O3S/c22-14-5-7-15(8-6-14)32(30,31)21-20-24-19(27-11-9-13(10-12-27)18(23)29)16-3-1-2-4-17(16)28(20)26-25-21/h1-8,13H,9-12H2,(H2,23,29)
InChIKeyBQZHXJGHEVTNRK-UHFFFAOYSA-N
MW515.39 g/mol
LogP2.57
Rot. Bonds4

About 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide

1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide (PubChem CID 16832868) has the molecular formula C21H19BrN6O3S and a molecular weight of 515.39 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide
PubChem CID16832868
Molecular FormulaC21H19BrN6O3S
Molecular Weight515.39 g/mol
Exact Mass514.04
IUPAC Name1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C21H19BrN6O3S/c22-14-5-7-15(8-6-14)32(30,31)21-20-24-19(27-11-9-13(10-12-27)18(23)29)16-3-1-2-4-17(16)28(20)26-25-21/h1-8,13H,9-12H2,(H2,23,29)
InChIKeyBQZHXJGHEVTNRK-UHFFFAOYSA-N
XLogP2.57
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-methyl-N-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]amine
CID 2136426
3-(benzenesulfonyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 2136382
3-(Benzenesulfonyl)-N-(2-methylcyclohexyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559434
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
CID 20878431
3-(Benzenesulfonyl)-N-(butan-2-YL)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878443
1-[3-(4-Bromophenyl)sulfonylquinoxalin-2-yl]piperidine-4-carboxamide
CID 141267286
N-cyclopentyl-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 2136385
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylpropyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 18559154
3-(4-Bromobenzenesulfonyl)-N-(2,3-dimethylphenyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18560433
3-(Benzenesulfonyl)-N-(4-methylcyclohexyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878447
3-(Benzenesulfonyl)-N-benzyl-N-ethyl-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878448
N-cyclohexyl-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878450

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide (CID 16832868) is 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1.
What is the InChIKey of 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide?
The InChIKey is BQZHXJGHEVTNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O3S/c22-14-5-7-15(8-6-14)32(30,31)21-20-24-19(27-11-9-13(10-12-27)18(23)29)16-3-1-2-4-17(16)28(20)26-25-21/h1-8,13H,9-12H2,(H2,23,29).
What are the key properties of 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide?
1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide has a molecular weight of 515.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 16832868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).