2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide

C17H15F2N7O4S — CID 11525251

IUPAC2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide
SMILESNCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H15F2N7O4S/c18-11-2-1-3-12(19)14(11)15(28)26-16(21)23-17(24-26)22-9-4-6-10(7-5-9)31(29,30)25-13(27)8-20/h1-7H,8,20H2,(H,25,27)(H3,21,22,23,24)
InChIKeyILMQREGUORVTSS-UHFFFAOYSA-N
MW451.42 g/mol
LogP0.33
Rot. Bonds6

About 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide

2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide (PubChem CID 11525251) has the molecular formula C17H15F2N7O4S and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide
PubChem CID11525251
Molecular FormulaC17H15F2N7O4S
Molecular Weight451.42 g/mol
Exact Mass451.09
IUPAC Name2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide
SMILESNCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H15F2N7O4S/c18-11-2-1-3-12(19)14(11)15(28)26-16(21)23-17(24-26)22-9-4-6-10(7-5-9)31(29,30)25-13(27)8-20/h1-7H,8,20H2,(H,25,27)(H3,21,22,23,24)
InChIKeyILMQREGUORVTSS-UHFFFAOYSA-N
XLogP0.33
TPSA175.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide with MolForge

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Launch Full Analysis

Related Compounds

Jnj-7706621
CID 5330790
4-[[5-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330800
4-((5-Amino-1-benzoyl-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide
CID 5330789
4-[[5-Amino-1-(2,3,6-trifluorobenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330802
4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 5330807
1-(2,6-difluorobenzoyl)-N3-[4-(piperidin-1-ylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 5330808
4-[[3-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-5-yl]amino]-benzenesulfonamide
CID 5330813
4-[[1-(2,6-Difluoro-3-methylbenzoyl)-5-methyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398371
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-3-morpholinopropanamide
CID 11533897
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-2-(2-methoxyethoxy)acetamide
CID 11562531
4-{4-[5-amino-1-(2,6-difluoro-benzoyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonylamino}-4-oxo-butyric acid ethyl ester
CID 11569937
4-{4-[5-amino-1-(2,6-difluoro-benzoyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonylamino}-4-oxo-butyric acid
CID 11598432

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide?
The IUPAC name of 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide (CID 11525251) is 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide?
The canonical SMILES for 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide is NCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1.
What is the InChIKey of 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide?
The InChIKey is ILMQREGUORVTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7O4S/c18-11-2-1-3-12(19)14(11)15(28)26-16(21)23-17(24-26)22-9-4-6-10(7-5-9)31(29,30)25-13(27)8-20/h1-7H,8,20H2,(H,25,27)(H3,21,22,23,24).
What are the key properties of 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide?
2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide has a molecular weight of 451.42 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylacetamide is sourced from PubChem (CID 11525251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).