N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide

C18H14FN5O2S — CID 59744298

IUPACN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide
SMILESNc1ncnc(N)c1C#Cc1cccc(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C18H14FN5O2S/c19-13-4-2-6-15(10-13)27(25,26)24-14-5-1-3-12(9-14)7-8-16-17(20)22-11-23-18(16)21/h1-6,9-11,24H,(H4,20,21,22,23)
InChIKeyJXNZCSAXWCOPTM-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.98
Rot. Bonds3

About N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 59744298) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID59744298
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC NameN-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide
SMILESNc1ncnc(N)c1C#Cc1cccc(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C18H14FN5O2S/c19-13-4-2-6-15(10-13)27(25,26)24-14-5-1-3-12(9-14)7-8-16-17(20)22-11-23-18(16)21/h1-6,9-11,24H,(H4,20,21,22,23)
InChIKeyJXNZCSAXWCOPTM-UHFFFAOYSA-N
XLogP1.98
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 59744301
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
N-(3-amino-4-methylphenyl)-3-fluorobenzenesulfonamide
CID 24708334
6-amino-5-chloro-N-(3-fluorophenyl)pyridine-3-sulfonamide
CID 64608125
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
3-N-(3-fluorophenyl)-1-N-methylbenzene-1,3-disulfonamide
CID 49186407
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
CID 82844472
3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
3-(3,4-dichlorophenyl)sulfonyl-N-(3-fluorophenyl)benzenesulfonamide
CID 134089881

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide (CID 59744298) is N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide is Nc1ncnc(N)c1C#Cc1cccc(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is JXNZCSAXWCOPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c19-13-4-2-6-15(10-13)27(25,26)24-14-5-1-3-12(9-14)7-8-16-17(20)22-11-23-18(16)21/h1-6,9-11,24H,(H4,20,21,22,23).
What are the key properties of N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide?
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 383.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 59744298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).