N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide

C16H13ClN6O2S — CID 122188266

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H13ClN6O2S/c1-11-3-4-12(8-18)7-14(11)26(24,25)22(2)19-9-13-10-20-23-6-5-15(17)21-16(13)23/h3-7,9-10H,1-2H3/b19-9+
InChIKeyAYCKASQUVBKOMD-DJKKODMXSA-N
MW388.84 g/mol
LogP2.22
Rot. Bonds4

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide (PubChem CID 122188266) has the molecular formula C16H13ClN6O2S and a molecular weight of 388.84 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide
PubChem CID122188266
Molecular FormulaC16H13ClN6O2S
Molecular Weight388.84 g/mol
Exact Mass388.05
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H13ClN6O2S/c1-11-3-4-12(8-18)7-14(11)26(24,25)22(2)19-9-13-10-20-23-6-5-15(17)21-16(13)23/h3-7,9-10H,1-2H3/b19-9+
InChIKeyAYCKASQUVBKOMD-DJKKODMXSA-N
XLogP2.22
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide (CID 122188266) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide?
The InChIKey is AYCKASQUVBKOMD-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13ClN6O2S/c1-11-3-4-12(8-18)7-14(11)26(24,25)22(2)19-9-13-10-20-23-6-5-15(17)21-16(13)23/h3-7,9-10H,1-2H3/b19-9+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide has a molecular weight of 388.84 g/mol, XLogP of 2.22, 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]-5-cyano-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 122188266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).