N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C25H20F4N4O2S — CID 57444239

IUPACN-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N4O2S/c1-33(20-12-10-19(26)11-13-20)16-17-6-8-18(9-7-17)23-24(31-15-14-30-23)32-36(34,35)22-5-3-2-4-21(22)25(27,28)29/h2-15H,16H2,1H3,(H,31,32)
InChIKeyBJINUHXRLLDZQJ-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.74
Rot. Bonds7

About N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57444239) has the molecular formula C25H20F4N4O2S and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57444239
Molecular FormulaC25H20F4N4O2S
Molecular Weight516.52 g/mol
Exact Mass516.12
IUPAC NameN-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N4O2S/c1-33(20-12-10-19(26)11-13-20)16-17-6-8-18(9-7-17)23-24(31-15-14-30-23)32-36(34,35)22-5-3-2-4-21(22)25(27,28)29/h2-15H,16H2,1H3,(H,31,32)
InChIKeyBJINUHXRLLDZQJ-UHFFFAOYSA-N
XLogP5.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 71711842
4-[5-amino-6-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-yl]-N-methyl-benzenesulfonamide
CID 71711988
4'-(5-Aminopyrazin-2-yl)-3'-fluoro-[1,1'-biphenyl]-2-sulfonamide
CID 77050680
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 77844749
N-[5-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]benzenesulfonamide
CID 141461664
5-{2'-[(3,3-Difluoropiperidin-1-yl)sulfonyl]-3-fluorobiphenyl-4-yl}pyrazin-2-amine
CID 77844190
(1-{[4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}piperidin-4-yl)methanol
CID 77844324
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 77844455
4''-(5-Aminopyrazin-2-yl)-3''-fluoro-N-(3-hydroxy-1,1-dimethylpropyl)biphenyl-2-sulfonamide
CID 77844456
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 77844516
4''-(5-Aminopyrazin-2-yl)-3''-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)biphenyl-2-sulfonamide
CID 77844517
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 77844580

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 57444239) is N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BJINUHXRLLDZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2S/c1-33(20-12-10-19(26)11-13-20)16-17-6-8-18(9-7-17)23-24(31-15-14-30-23)32-36(34,35)22-5-3-2-4-21(22)25(27,28)29/h2-15H,16H2,1H3,(H,31,32).
What are the key properties of N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-fluoro-N-methylanilino)methyl]phenyl]pyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57444239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).