4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C16H14F2N6O3S — CID 5330813

IUPAC4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCc1ccc(F)c(C(=O)n2nc(N)nc2Nc2ccc(S(N)(=O)=O)cc2)c1F
InChIInChI=1S/C16H14F2N6O3S/c1-8-2-7-11(17)12(13(8)18)14(25)24-16(22-15(19)23-24)21-9-3-5-10(6-4-9)28(20,26)27/h2-7H,1H3,(H2,20,26,27)(H3,19,21,22,23)
InChIKeyZPGLUUJFWLJKLN-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.53
Rot. Bonds4

About 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 5330813) has the molecular formula C16H14F2N6O3S and a molecular weight of 408.39 g/mol. Its IUPAC name is 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID5330813
Molecular FormulaC16H14F2N6O3S
Molecular Weight408.39 g/mol
Exact Mass408.08
IUPAC Name4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCc1ccc(F)c(C(=O)n2nc(N)nc2Nc2ccc(S(N)(=O)=O)cc2)c1F
InChIInChI=1S/C16H14F2N6O3S/c1-8-2-7-11(17)12(13(8)18)14(25)24-16(22-15(19)23-24)21-9-3-5-10(6-4-9)28(20,26)27/h2-7H,1H3,(H2,20,26,27)(H3,19,21,22,23)
InChIKeyZPGLUUJFWLJKLN-UHFFFAOYSA-N
XLogP1.53
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide with MolForge

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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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 5330813) is 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Cc1ccc(F)c(C(=O)n2nc(N)nc2Nc2ccc(S(N)(=O)=O)cc2)c1F.
What is the InChIKey of 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is ZPGLUUJFWLJKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O3S/c1-8-2-7-11(17)12(13(8)18)14(25)24-16(22-15(19)23-24)21-9-3-5-10(6-4-9)28(20,26)27/h2-7H,1H3,(H2,20,26,27)(H3,19,21,22,23).
What are the key properties of 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 408.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-(2,6-difluoro-3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 5330813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).