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

C14H12F2N6O4S2 — CID 5330810

IUPAC4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C14H12F2N6O4S2/c15-10-2-1-3-11(16)12(10)28(25,26)22-13(17)20-14(21-22)19-8-4-6-9(7-5-8)27(18,23)24/h1-7H,(H2,18,23,24)(H3,17,19,20,21)
InChIKeyNYXCLBKLCFJOCG-UHFFFAOYSA-N
MW430.42 g/mol
LogP0.77
Rot. Bonds5

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

4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 5330810) has the molecular formula C14H12F2N6O4S2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID5330810
Molecular FormulaC14H12F2N6O4S2
Molecular Weight430.42 g/mol
Exact Mass430.03
IUPAC Name4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C14H12F2N6O4S2/c15-10-2-1-3-11(16)12(10)28(25,26)22-13(17)20-14(21-22)19-8-4-6-9(7-5-8)27(18,23)24/h1-7H,(H2,18,23,24)(H3,17,19,20,21)
InChIKeyNYXCLBKLCFJOCG-UHFFFAOYSA-N
XLogP0.77
TPSA163.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 5330810) is 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is NYXCLBKLCFJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O4S2/c15-10-2-1-3-11(16)12(10)28(25,26)22-13(17)20-14(21-22)19-8-4-6-9(7-5-8)27(18,23)24/h1-7H,(H2,18,23,24)(H3,17,19,20,21).
What are the key properties of 4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-(2,6-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 430.42 g/mol, XLogP of 0.77, 5 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-difluorophenyl)sulfonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 5330810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).