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

C19H21F2N7O3S — CID 5330807

IUPAC4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H21F2N7O3S/c1-27(2)11-10-23-32(30,31)13-8-6-12(7-9-13)24-19-25-18(22)28(26-19)17(29)16-14(20)4-3-5-15(16)21/h3-9,23H,10-11H2,1-2H3,(H3,22,24,25,26)
InChIKeyLFQIWJLAFCSXKJ-UHFFFAOYSA-N
MW465.49 g/mol
LogP1.41
Rot. Bonds8

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

4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 5330807) has the molecular formula C19H21F2N7O3S and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID5330807
Molecular FormulaC19H21F2N7O3S
Molecular Weight465.49 g/mol
Exact Mass465.14
IUPAC Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H21F2N7O3S/c1-27(2)11-10-23-32(30,31)13-8-6-12(7-9-13)24-19-25-18(22)28(26-19)17(29)16-14(20)4-3-5-15(16)21/h3-9,23H,10-11H2,1-2H3,(H3,22,24,25,26)
InChIKeyLFQIWJLAFCSXKJ-UHFFFAOYSA-N
XLogP1.41
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide 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
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
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 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 5330807) is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)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-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is LFQIWJLAFCSXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O3S/c1-27(2)11-10-23-32(30,31)13-8-6-12(7-9-13)24-19-25-18(22)28(26-19)17(29)16-14(20)4-3-5-15(16)21/h3-9,23H,10-11H2,1-2H3,(H3,22,24,25,26).
What are the key properties of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 465.49 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 5330807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).