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

C17H16F2N6O3S — CID 10180555

IUPAC4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H16F2N6O3S/c1-24(2)29(27,28)11-8-6-10(7-9-11)21-17-22-16(20)25(23-17)15(26)14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H3,20,21,22,23)
InChIKeyTXGHXFFMXUFWII-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.82
Rot. Bonds5

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

4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 10180555) 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,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID10180555
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,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H16F2N6O3S/c1-24(2)29(27,28)11-8-6-10(7-9-11)21-17-22-16(20)25(23-17)15(26)14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H3,20,21,22,23)
InChIKeyTXGHXFFMXUFWII-UHFFFAOYSA-N
XLogP1.82
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 10180555) is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=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,N-dimethylbenzenesulfonamide?
The InChIKey is TXGHXFFMXUFWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3S/c1-24(2)29(27,28)11-8-6-10(7-9-11)21-17-22-16(20)25(23-17)15(26)14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H3,20,21,22,23).
What are the key properties of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 422.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 10180555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).