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

C15H13BrClN5O2S — CID 122188263

IUPAC5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C15H13BrClN5O2S/c1-10-3-4-12(16)7-13(10)25(23,24)21(2)18-8-11-9-19-22-6-5-14(17)20-15(11)22/h3-9H,1-2H3/b18-8+
InChIKeyGIHANMLHNUCTLJ-QGMBQPNBSA-N
MW442.73 g/mol
LogP3.11
Rot. Bonds4

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

5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide (PubChem CID 122188263) has the molecular formula C15H13BrClN5O2S and a molecular weight of 442.73 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
PubChem CID122188263
Molecular FormulaC15H13BrClN5O2S
Molecular Weight442.73 g/mol
Exact Mass440.97
IUPAC Name5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C15H13BrClN5O2S/c1-10-3-4-12(16)7-13(10)25(23,24)21(2)18-8-11-9-19-22-6-5-14(17)20-15(11)22/h3-9H,1-2H3/b18-8+
InChIKeyGIHANMLHNUCTLJ-QGMBQPNBSA-N
XLogP3.11
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 53.11
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
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
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]-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 122188267
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 122188268
5-chloro-2-methyl-N-(pyrazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
CID 91629173
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 122188251
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,3-dimethylbenzenesulfonamide
CID 122188253

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide (CID 122188263) is 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12.
What is the InChIKey of 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is GIHANMLHNUCTLJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13BrClN5O2S/c1-10-3-4-12(16)7-13(10)25(23,24)21(2)18-8-11-9-19-22-6-5-14(17)20-15(11)22/h3-9H,1-2H3/b18-8+.
What are the key properties of 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide?
5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 442.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 122188263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).