N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide

C13H11ClN6O2S — CID 122188261

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1
InChIInChI=1S/C13H11ClN6O2S/c1-19(23(21,22)11-3-2-5-15-9-11)16-7-10-8-17-20-6-4-12(14)18-13(10)20/h2-9H,1H3/b16-7+
InChIKeyTXBODTAZBTZNAK-FRKPEAEDSA-N
MW350.79 g/mol
LogP1.43
Rot. Bonds4

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide (PubChem CID 122188261) has the molecular formula C13H11ClN6O2S and a molecular weight of 350.79 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide
PubChem CID122188261
Molecular FormulaC13H11ClN6O2S
Molecular Weight350.79 g/mol
Exact Mass350.04
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1
InChIInChI=1S/C13H11ClN6O2S/c1-19(23(21,22)11-3-2-5-15-9-11)16-7-10-8-17-20-6-4-12(14)18-13(10)20/h2-9H,1H3/b16-7+
InChIKeyTXBODTAZBTZNAK-FRKPEAEDSA-N
XLogP1.43
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-N-(2-pyridin-2-yl-2H-pyrazol-3-yl)-benzenesulfonamide
CID 90285421
N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188281
6-(5-(Methylsulfonyl)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 42623219
5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-tert-butylpyridine-3-sulfonamide
CID 42623223
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-benzylpyridine-3-sulfonamide
CID 42623224
5-(2-Amino[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(cyclopropylmethyl)-3-pyridinesulfonamide
CID 42623632
5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-isopropylpyridine-3-sulfonamide
CID 42623869
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-tert-butylpyridine-3-sulfonamide
CID 44557921
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-propylpyridine-3-sulfonamide
CID 44621440
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-propan-2-ylpyridine-3-sulfonamide
CID 44621441
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N,N-diethylpyridine-3-sulfonamide
CID 44621442
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-methylpyridine-3-sulfonamide
CID 44621447

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide (CID 122188261) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide?
The InChIKey is TXBODTAZBTZNAK-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H11ClN6O2S/c1-19(23(21,22)11-3-2-5-15-9-11)16-7-10-8-17-20-6-4-12(14)18-13(10)20/h2-9H,1H3/b16-7+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide has a molecular weight of 350.79 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 122188261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).