4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid

C19H16F2N6O6S — CID 11598432

IUPAC4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESNc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C19H16F2N6O6S/c20-12-2-1-3-13(21)16(12)17(31)27-18(22)24-19(25-27)23-10-4-6-11(7-5-10)34(32,33)26-14(28)8-9-15(29)30/h1-7H,8-9H2,(H,26,28)(H,29,30)(H3,22,23,24,25)
InChIKeyKGHKTEALHPGTKH-UHFFFAOYSA-N
MW494.44 g/mol
LogP1.24
Rot. Bonds8

About 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid

4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 11598432) has the molecular formula C19H16F2N6O6S and a molecular weight of 494.44 g/mol. Its IUPAC name is 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID11598432
Molecular FormulaC19H16F2N6O6S
Molecular Weight494.44 g/mol
Exact Mass494.08
IUPAC Name4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESNc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C19H16F2N6O6S/c20-12-2-1-3-13(21)16(12)17(31)27-18(22)24-19(25-27)23-10-4-6-11(7-5-10)34(32,33)26-14(28)8-9-15(29)30/h1-7H,8-9H2,(H,26,28)(H,29,30)(H3,22,23,24,25)
InChIKeyKGHKTEALHPGTKH-UHFFFAOYSA-N
XLogP1.24
TPSA186.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid 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
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)-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
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 11678367

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid (CID 11598432) is 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid is Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCC(=O)O)cc2)nn1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is KGHKTEALHPGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O6S/c20-12-2-1-3-13(21)16(12)17(31)27-18(22)24-19(25-27)23-10-4-6-11(7-5-10)34(32,33)26-14(28)8-9-15(29)30/h1-7H,8-9H2,(H,26,28)(H,29,30)(H3,22,23,24,25).
What are the key properties of 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid?
4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 494.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11598432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).