2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide

C13H12ClN5O3S — CID 135789603

IUPAC2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnn3c(=O)[nH]cnc23)cc1Cl
InChIInChI=1S/C13H12ClN5O3S/c1-18(2)23(21,22)11-4-3-8(5-10(11)14)9-6-17-19-12(9)15-7-16-13(19)20/h3-7H,1-2H3,(H,15,16,20)
InChIKeyNAOACJDGMUZQMA-UHFFFAOYSA-N
MW353.79 g/mol
LogP0.99
Rot. Bonds3

About 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide

2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide (PubChem CID 135789603) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide
PubChem CID135789603
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC Name2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnn3c(=O)[nH]cnc23)cc1Cl
InChIInChI=1S/C13H12ClN5O3S/c1-18(2)23(21,22)11-4-3-8(5-10(11)14)9-6-17-19-12(9)15-7-16-13(19)20/h3-7H,1-2H3,(H,15,16,20)
InChIKeyNAOACJDGMUZQMA-UHFFFAOYSA-N
XLogP0.99
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide (CID 135789603) is 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cnn3c(=O)[nH]cnc23)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide?
The InChIKey is NAOACJDGMUZQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c1-18(2)23(21,22)11-4-3-8(5-10(11)14)9-6-17-19-12(9)15-7-16-13(19)20/h3-7H,1-2H3,(H,15,16,20).
What are the key properties of 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide?
2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide has a molecular weight of 353.79 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide is sourced from PubChem (CID 135789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).