N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide

C28H26FN5O4S — CID 3188500

IUPACN-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN5O4S/c1-33(2)39(37,38)24-14-12-23(13-15-24)34(28(36)25-19-30-16-17-31-25)26(21-8-10-22(29)11-9-21)27(35)32-18-20-6-4-3-5-7-20/h3-17,19,26H,18H2,1-2H3,(H,32,35)
InChIKeyDODIVKHQNDHUBI-UHFFFAOYSA-N
MW547.61 g/mol
LogP3.57
Rot. Bonds9

About N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide

N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide (PubChem CID 3188500) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide
PubChem CID3188500
Molecular FormulaC28H26FN5O4S
Molecular Weight547.61 g/mol
Exact Mass547.17
IUPAC NameN-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN5O4S/c1-33(2)39(37,38)24-14-12-23(13-15-24)34(28(36)25-19-30-16-17-31-25)26(21-8-10-22(29)11-9-21)27(35)32-18-20-6-4-3-5-7-20/h3-17,19,26H,18H2,1-2H3,(H,32,35)
InChIKeyDODIVKHQNDHUBI-UHFFFAOYSA-N
XLogP3.57
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3202136
N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3202137
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 3188503
N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-phenylpyrazine-2-carboxamide
CID 3188494
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51508354
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenylpyrazine-2-carboxamide
CID 3202116
N-(3-acetamidophenyl)-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1174493
N-benzyl-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434676
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)pyrazine-2-carboxamide
CID 3202114
N-[(1S)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 1434704
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552633
N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1435482

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide (CID 3188500) is N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide is CN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is DODIVKHQNDHUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-33(2)39(37,38)24-14-12-23(13-15-24)34(28(36)25-19-30-16-17-31-25)26(21-8-10-22(29)11-9-21)27(35)32-18-20-6-4-3-5-7-20/h3-17,19,26H,18H2,1-2H3,(H,32,35).
What are the key properties of N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide?
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[4-(dimethylsulfamoyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3188500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).