5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide

C19H13ClN6O2S — CID 71537545

IUPAC5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3)cnc12
InChIInChI=1S/C19H13ClN6O2S/c1-11-18-19(25-24-11)23-16(10-22-18)12-3-6-15(7-4-12)26-29(27,28)17-8-14(20)5-2-13(17)9-21/h2-8,10,26H,1H3,(H,23,24,25)
InChIKeyMXDZOWTTWZNIAF-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.65
Rot. Bonds4

About 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide

5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 71537545) has the molecular formula C19H13ClN6O2S and a molecular weight of 424.87 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
PubChem CID71537545
Molecular FormulaC19H13ClN6O2S
Molecular Weight424.87 g/mol
Exact Mass424.05
IUPAC Name5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3)cnc12
InChIInChI=1S/C19H13ClN6O2S/c1-11-18-19(25-24-11)23-16(10-22-18)12-3-6-15(7-4-12)26-29(27,28)17-8-14(20)5-2-13(17)9-21/h2-8,10,26H,1H3,(H,23,24,25)
InChIKeyMXDZOWTTWZNIAF-UHFFFAOYSA-N
XLogP3.65
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide (CID 71537545) is 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3)cnc12.
What is the InChIKey of 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is MXDZOWTTWZNIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O2S/c1-11-18-19(25-24-11)23-16(10-22-18)12-3-6-15(7-4-12)26-29(27,28)17-8-14(20)5-2-13(17)9-21/h2-8,10,26H,1H3,(H,23,24,25).
What are the key properties of 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 424.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 71537545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).