N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide

C26H22FN8O2S+ — CID 123492818

IUPACN-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESN#CCc1ccc(CNc2nc(Nc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)nc3[nH+]c[nH]c23)cc1
InChIInChI=1S/C26H21FN8O2S/c27-19-8-10-22(11-9-19)38(36,37)35-21-3-1-2-20(14-21)32-26-33-24(23-25(34-26)31-16-30-23)29-15-18-6-4-17(5-7-18)12-13-28/h1-11,14,16,35H,12,15H2,(H3,29,30,31,32,33,34)/p+1
InChIKeyVSUAWSGCAXRYHV-UHFFFAOYSA-O
MW529.58 g/mol
LogP4.13
Rot. Bonds9

About N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide

N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 123492818) has the molecular formula C26H22FN8O2S+ and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide
PubChem CID123492818
Molecular FormulaC26H22FN8O2S+
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC NameN-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESN#CCc1ccc(CNc2nc(Nc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)nc3[nH+]c[nH]c23)cc1
InChIInChI=1S/C26H21FN8O2S/c27-19-8-10-22(11-9-19)38(36,37)35-21-3-1-2-20(14-21)32-26-33-24(23-25(34-26)31-16-30-23)29-15-18-6-4-17(5-7-18)12-13-28/h1-11,14,16,35H,12,15H2,(H3,29,30,31,32,33,34)/p+1
InChIKeyVSUAWSGCAXRYHV-UHFFFAOYSA-O
XLogP4.13
TPSA149.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

4-(cyanomethyl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 79185383
N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 79203393
N-benzyl-2-fluoro-7H-purin-9-ium-6-amine
CID 123941922
2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine
CID 123412054
4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 25045627
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 107334284
N-[4-(3-cyanoanilino)phenyl]-4-fluorobenzenesulfonamide
CID 112989988
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
4-fluoro-N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1385919
1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
CID 91963399
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide (CID 123492818) is N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide is N#CCc1ccc(CNc2nc(Nc3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)nc3[nH+]c[nH]c23)cc1.
What is the InChIKey of N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is VSUAWSGCAXRYHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21FN8O2S/c27-19-8-10-22(11-9-19)38(36,37)35-21-3-1-2-20(14-21)32-26-33-24(23-25(34-26)31-16-30-23)29-15-18-6-4-17(5-7-18)12-13-28/h1-11,14,16,35H,12,15H2,(H3,29,30,31,32,33,34)/p+1.
What are the key properties of N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 529.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 123492818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).