N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide

C18H12ClN7O2S — CID 86268374

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)[nH]nc3n2)cc1
InChIInChI=1S/C18H12ClN7O2S/c19-12-4-1-11(8-20)15(7-12)29(27,28)26-13-5-2-10(3-6-13)17-22-9-14-16(21)24-25-18(14)23-17/h1-7,9,26H,(H3,21,22,23,24,25)
InChIKeyVYIKAHZTFTUSJO-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.93
Rot. Bonds4

About N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide (PubChem CID 86268374) has the molecular formula C18H12ClN7O2S and a molecular weight of 425.86 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide
PubChem CID86268374
Molecular FormulaC18H12ClN7O2S
Molecular Weight425.86 g/mol
Exact Mass425.05
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)[nH]nc3n2)cc1
InChIInChI=1S/C18H12ClN7O2S/c19-12-4-1-11(8-20)15(7-12)29(27,28)26-13-5-2-10(3-6-13)17-22-9-14-16(21)24-25-18(14)23-17/h1-7,9,26H,(H3,21,22,23,24,25)
InChIKeyVYIKAHZTFTUSJO-UHFFFAOYSA-N
XLogP2.93
TPSA150.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-4-fluorophenyl)-5-chloro-2-cyanobenzenesulfonamide
CID 43604886
N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide
CID 90421570
2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide
CID 89464727
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
CID 86268177
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,5-dichlorothiophene-3-sulfonamide
CID 71538112
2,5-dichloro-N-[4-[3-[(2,5-dichlorophenyl)sulfonylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 90421357
5-amino-N-(4-chlorophenyl)-1H-pyrazole-4-sulfonamide
CID 60812866
1-[6-[4-[(2,5-dichlorophenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3-(oxan-4-ylmethyl)urea
CID 90421384
5-chloro-N-[4-[4-[3-(dimethylamino)propoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580925
3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide
CID 166626705
2,5-dichloro-N-(4-cyano-1H-pyrazol-5-yl)benzenesulfonamide
CID 79503678

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide (CID 86268374) is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide is N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)[nH]nc3n2)cc1.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide?
The InChIKey is VYIKAHZTFTUSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O2S/c19-12-4-1-11(8-20)15(7-12)29(27,28)26-13-5-2-10(3-6-13)17-22-9-14-16(21)24-25-18(14)23-17/h1-7,9,26H,(H3,21,22,23,24,25).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide has a molecular weight of 425.86 g/mol, XLogP of 2.93, 4 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-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide is sourced from PubChem (CID 86268374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).