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

C17H16F2N6O3S — CID 10112973

IUPAC4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H16F2N6O3S/c1-2-21-29(27,28)11-8-6-10(7-9-11)22-17-23-16(20)25(24-17)15(26)14-12(18)4-3-5-13(14)19/h3-9,21H,2H2,1H3,(H3,20,22,23,24)
InChIKeyVGEDQVFHKDIPLF-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.87
Rot. Bonds6

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

4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide (PubChem CID 10112973) has the molecular formula C17H16F2N6O3S and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide
PubChem CID10112973
Molecular FormulaC17H16F2N6O3S
Molecular Weight422.42 g/mol
Exact Mass422.10
IUPAC Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H16F2N6O3S/c1-2-21-29(27,28)11-8-6-10(7-9-11)22-17-23-16(20)25(24-17)15(26)14-12(18)4-3-5-13(14)19/h3-9,21H,2H2,1H3,(H3,20,22,23,24)
InChIKeyVGEDQVFHKDIPLF-UHFFFAOYSA-N
XLogP1.87
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide 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-(2,4-dimethylthiophene-5-carbonyl)-1H-1,2,4-triazol-3-ylamino)benzenesulfonamide
CID 5330805
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
2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)acetamide
CID 11525251
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide (CID 10112973) is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1.
What is the InChIKey of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide?
The InChIKey is VGEDQVFHKDIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3S/c1-2-21-29(27,28)11-8-6-10(7-9-11)22-17-23-16(20)25(24-17)15(26)14-12(18)4-3-5-13(14)19/h3-9,21H,2H2,1H3,(H3,20,22,23,24).
What are the key properties of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide?
4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide has a molecular weight of 422.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 10112973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).