N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide

C14H11ClFN5O2S — CID 122188259

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H11ClFN5O2S/c1-20(24(22,23)12-4-2-11(16)3-5-12)17-8-10-9-18-21-7-6-13(15)19-14(10)21/h2-9H,1H3/b17-8+
InChIKeyOPDRBXSFNAPNDV-CAOOACKPSA-N
MW367.79 g/mol
LogP2.18
Rot. Bonds4

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 122188259) has the molecular formula C14H11ClFN5O2S and a molecular weight of 367.79 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID122188259
Molecular FormulaC14H11ClFN5O2S
Molecular Weight367.79 g/mol
Exact Mass367.03
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H11ClFN5O2S/c1-20(24(22,23)12-4-2-11(16)3-5-12)17-8-10-9-18-21-7-6-13(15)19-14(10)21/h2-9H,1H3/b17-8+
InChIKeyOPDRBXSFNAPNDV-CAOOACKPSA-N
XLogP2.18
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188281
2-(Methylthio)-3-(phenylsulfonyl)pyrazolo-[1,5-a]pyrimidine
CID 53318300
3-(benzenesulfonyl)-N-methylpyrazolo[1,5-a]pyrimidin-2-amine
CID 53319628
3-[(3-Chlorophenyl)sulfonyl]-2-(methylsulfanyl)pyrazolo[1,5-A]pyrimidine
CID 53320927
N-{3-[(3-Chlorophenyl)sulfonyl]pyrazolo[1,5-A]pyrimidin-2-YL}-N-methylamine
CID 53322935
3-[(4-Fluorophenyl)sulfonyl]-2-(methylsulfanyl)pyrazolo[1,5-A]pyrimidine
CID 53323599
3-(3-Chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53323600
N-{3-[(4-Fluorophenyl)sulfonyl]pyrazolo[1,5-A]pyrimidin-2-YL}-N-methylamine
CID 53323601
Benzenesulfonamide, 4-chloro-2-fluoro-N-[1-(2-pyridinyl)-1H-pyrazol-5-yl]-
CID 90285984
2,6-dichloro-N-(8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide
CID 15477107
2,6-dichloro-N-(5-methoxy-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide
CID 76316614
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide
CID 122188252

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide (CID 122188259) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is OPDRBXSFNAPNDV-CAOOACKPSA-N. The full InChI is InChI=1S/C14H11ClFN5O2S/c1-20(24(22,23)12-4-2-11(16)3-5-12)17-8-10-9-18-21-7-6-13(15)19-14(10)21/h2-9H,1H3/b17-8+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 367.79 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 122188259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).