4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide

C15H18BrN5O4S — CID 71906321

IUPAC4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide
SMILESCn1nc2n(c1=O)CCN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C15H18BrN5O4S/c1-19-15(23)21-9-8-20(10-13(21)18-19)14(22)6-7-17-26(24,25)12-4-2-11(16)3-5-12/h2-5,17H,6-10H2,1H3
InChIKeyPXQBHRZUMUVREH-UHFFFAOYSA-N
MW444.31 g/mol
LogP0.06
Rot. Bonds5

About 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide

4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 71906321) has the molecular formula C15H18BrN5O4S and a molecular weight of 444.31 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID71906321
Molecular FormulaC15H18BrN5O4S
Molecular Weight444.31 g/mol
Exact Mass443.03
IUPAC Name4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide
SMILESCn1nc2n(c1=O)CCN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C15H18BrN5O4S/c1-19-15(23)21-9-8-20(10-13(21)18-19)14(22)6-7-17-26(24,25)12-4-2-11(16)3-5-12/h2-5,17H,6-10H2,1H3
InChIKeyPXQBHRZUMUVREH-UHFFFAOYSA-N
XLogP0.06
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide with MolForge

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Related Compounds

2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718768
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
N-[1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidin-4-yl]benzamide
CID 37019523
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-tert-butyl-N-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 55588604
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
4-bromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297752
4-acetyl-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55850851
1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107497958
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide (CID 71906321) is 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide is Cn1nc2n(c1=O)CCN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)C2.
What is the InChIKey of 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is PXQBHRZUMUVREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O4S/c1-19-15(23)21-9-8-20(10-13(21)18-19)14(22)6-7-17-26(24,25)12-4-2-11(16)3-5-12/h2-5,17H,6-10H2,1H3.
What are the key properties of 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide?
4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 444.31 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 71906321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).