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

C15H11ClN6O2S — CID 122188256

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H11ClN6O2S/c1-21(25(23,24)13-4-2-3-11(7-13)8-17)18-9-12-10-19-22-6-5-14(16)20-15(12)22/h2-7,9-10H,1H3/b18-9+
InChIKeySNTZKZOXOUODGP-GIJQJNRQSA-N
MW374.81 g/mol
LogP1.91
Rot. Bonds4

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

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide (PubChem CID 122188256) has the molecular formula C15H11ClN6O2S and a molecular weight of 374.81 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide
PubChem CID122188256
Molecular FormulaC15H11ClN6O2S
Molecular Weight374.81 g/mol
Exact Mass374.04
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H11ClN6O2S/c1-21(25(23,24)13-4-2-3-11(7-13)8-17)18-9-12-10-19-22-6-5-14(16)20-15(12)22/h2-7,9-10H,1H3/b18-9+
InChIKeySNTZKZOXOUODGP-GIJQJNRQSA-N
XLogP1.91
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 51.91
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

N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188281
3-cyano-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 9508066
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188266
3-[(2R,4S)-1-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-4-fluoropyrrolidin-2-yl]-5-fluorobenzenesulfonamide
CID 129148020
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylbenzenesulfonamide
CID 122188250
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide
CID 122188257
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide
CID 122188259
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
CID 122188260
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylpyridine-3-sulfonamide
CID 122188261
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide
CID 122188262
5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 122188263
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 122188267

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide (CID 122188256) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide?
The InChIKey is SNTZKZOXOUODGP-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H11ClN6O2S/c1-21(25(23,24)13-4-2-3-11(7-13)8-17)18-9-12-10-19-22-6-5-14(16)20-15(12)22/h2-7,9-10H,1H3/b18-9+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide has a molecular weight of 374.81 g/mol, XLogP of 1.91, 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]-3-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 122188256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).