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

C18H15ClN6O3S — CID 71537838

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C18H15ClN6O3S/c1-28-12-6-7-13(19)15(8-12)29(26,27)25-11-4-2-10(3-5-11)14-9-21-16-17(20)23-24-18(16)22-14/h2-9,25H,1H3,(H3,20,22,23,24)
InChIKeyNQAKQMPWEPLRDF-UHFFFAOYSA-N
MW430.88 g/mol
LogP3.06
Rot. Bonds5

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

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide (PubChem CID 71537838) has the molecular formula C18H15ClN6O3S 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]-2-chloro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide
PubChem CID71537838
Molecular FormulaC18H15ClN6O3S
Molecular Weight430.88 g/mol
Exact Mass430.06
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C18H15ClN6O3S/c1-28-12-6-7-13(19)15(8-12)29(26,27)25-11-4-2-10(3-5-11)14-9-21-16-17(20)23-24-18(16)22-14/h2-9,25H,1H3,(H3,20,22,23,24)
InChIKeyNQAKQMPWEPLRDF-UHFFFAOYSA-N
XLogP3.06
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
CID 71534719
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 71534721
2-chloro-5-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537836
N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide
CID 89463862
3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
CID 154634909
3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
CID 154634910
3-chloro-N-[4-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
CID 154634922
US9718825, Example 527
CID 86269607
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 134133351
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 134137863
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 134141276
N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
CID 134147646

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide (CID 71537838) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide is COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide?
The InChIKey is NQAKQMPWEPLRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3S/c1-28-12-6-7-13(19)15(8-12)29(26,27)25-11-4-2-10(3-5-11)14-9-21-16-17(20)23-24-18(16)22-14/h2-9,25H,1H3,(H3,20,22,23,24).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide has a molecular weight of 430.88 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-chloro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 71537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).