N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide

C17H13ClN6O2S — CID 89463862

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cnc12
InChIInChI=1S/C17H13ClN6O2S/c18-12-3-1-2-4-14(12)27(25,26)24-11-7-5-10(6-8-11)13-9-20-15-16(19)22-23-17(15)21-13/h1-9,24H,(H3,19,21,22,23)
InChIKeyWGVJUOAKNOUUNO-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.06
Rot. Bonds4

About N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide (PubChem CID 89463862) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide
PubChem CID89463862
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cnc12
InChIInChI=1S/C17H13ClN6O2S/c18-12-3-1-2-4-14(12)27(25,26)24-11-7-5-10(6-8-11)13-9-20-15-16(19)22-23-17(15)21-13/h1-9,24H,(H3,19,21,22,23)
InChIKeyWGVJUOAKNOUUNO-UHFFFAOYSA-N
XLogP3.06
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide (CID 89463862) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cnc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide?
The InChIKey is WGVJUOAKNOUUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c18-12-3-1-2-4-14(12)27(25,26)24-11-7-5-10(6-8-11)13-9-20-15-16(19)22-23-17(15)21-13/h1-9,24H,(H3,19,21,22,23).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide has a molecular weight of 400.85 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 89463862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).