N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide

C17H15ClN8O2S — CID 71537262

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide
SMILESNNc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)[nH]nc3n2)cc1
InChIInChI=1S/C17H15ClN8O2S/c18-10-3-6-12(23-20)14(7-10)29(27,28)26-11-4-1-9(2-5-11)13-8-21-15-16(19)24-25-17(15)22-13/h1-8,23,26H,20H2,(H3,19,22,24,25)
InChIKeyNHVMELQZRBPOSZ-UHFFFAOYSA-N
MW430.88 g/mol
LogP2.34
Rot. Bonds5

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

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide (PubChem CID 71537262) has the molecular formula C17H15ClN8O2S and a molecular weight of 430.88 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide
PubChem CID71537262
Molecular FormulaC17H15ClN8O2S
Molecular Weight430.88 g/mol
Exact Mass430.07
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide
SMILESNNc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)[nH]nc3n2)cc1
InChIInChI=1S/C17H15ClN8O2S/c18-10-3-6-12(23-20)14(7-10)29(27,28)26-11-4-1-9(2-5-11)13-8-21-15-16(19)24-25-17(15)22-13/h1-8,23,26H,20H2,(H3,19,22,24,25)
InChIKeyNHVMELQZRBPOSZ-UHFFFAOYSA-N
XLogP2.34
TPSA164.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide (CID 71537262) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide is NNc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)[nH]nc3n2)cc1.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide?
The InChIKey is NHVMELQZRBPOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN8O2S/c18-10-3-6-12(23-20)14(7-10)29(27,28)26-11-4-1-9(2-5-11)13-8-21-15-16(19)24-25-17(15)22-13/h1-8,23,26H,20H2,(H3,19,22,24,25).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide has a molecular weight of 430.88 g/mol, XLogP of 2.34, 5 rotatable bonds, 5 hydrogen bond donors, and 8 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]-5-chloro-2-hydrazinylbenzenesulfonamide is sourced from PubChem (CID 71537262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).