N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide

C21H16N6O2S — CID 71538663

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)cnc12
InChIInChI=1S/C21H16N6O2S/c22-20-19-21(26-25-20)24-17(12-23-19)14-8-10-15(11-9-14)27-30(28,29)18-7-3-5-13-4-1-2-6-16(13)18/h1-12,27H,(H3,22,24,25,26)
InChIKeyAPEZSRSLDCCOAT-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.56
Rot. Bonds4

About N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide (PubChem CID 71538663) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide
PubChem CID71538663
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)cnc12
InChIInChI=1S/C21H16N6O2S/c22-20-19-21(26-25-20)24-17(12-23-19)14-8-10-15(11-9-14)27-30(28,29)18-7-3-5-13-4-1-2-6-16(13)18/h1-12,27H,(H3,22,24,25,26)
InChIKeyAPEZSRSLDCCOAT-UHFFFAOYSA-N
XLogP3.56
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.56
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]naphthalene-1-sulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide (CID 71538663) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)cnc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide?
The InChIKey is APEZSRSLDCCOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c22-20-19-21(26-25-20)24-17(12-23-19)14-8-10-15(11-9-14)27-30(28,29)18-7-3-5-13-4-1-2-6-16(13)18/h1-12,27H,(H3,22,24,25,26).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]naphthalene-1-sulfonamide has a molecular weight of 416.47 g/mol, XLogP of 3.56, 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]naphthalene-1-sulfonamide is sourced from PubChem (CID 71538663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).