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

C15H14ClN5O2S — CID 122188253

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIInChI=1S/C15H14ClN5O2S/c1-11-4-3-5-13(8-11)24(22,23)20(2)17-9-12-10-18-21-7-6-14(16)19-15(12)21/h3-10H,1-2H3/b17-9+
InChIKeyOPFFMYGRWXUDIA-RQZCQDPDSA-N
MW363.83 g/mol
LogP2.35
Rot. Bonds4

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

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide (PubChem CID 122188253) has the molecular formula C15H14ClN5O2S and a molecular weight of 363.83 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide
PubChem CID122188253
Molecular FormulaC15H14ClN5O2S
Molecular Weight363.83 g/mol
Exact Mass363.06
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIInChI=1S/C15H14ClN5O2S/c1-11-4-3-5-13(8-11)24(22,23)20(2)17-9-12-10-18-21-7-6-14(16)19-15(12)21/h3-10H,1-2H3/b17-9+
InChIKeyOPFFMYGRWXUDIA-RQZCQDPDSA-N
XLogP2.35
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.35
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]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 122188280
N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188281
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
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,2-dimethyl-5-nitrobenzenesulfonamide
CID 122188249
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-3-nitrobenzenesulfonamide
CID 122188252
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide
CID 122188256
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188266
4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 44228967
2,6-dichloro-N-(5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide
CID 76334776
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylbenzenesulfonamide
CID 122188250

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide (CID 122188253) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide?
The InChIKey is OPFFMYGRWXUDIA-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14ClN5O2S/c1-11-4-3-5-13(8-11)24(22,23)20(2)17-9-12-10-18-21-7-6-14(16)19-15(12)21/h3-10H,1-2H3/b17-9+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide has a molecular weight of 363.83 g/mol, XLogP of 2.35, 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]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 122188253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).