N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide

C15H13F2N5O4S2 — CID 23602106

IUPACN-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESNc1nc(CNS(=O)(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13F2N5O4S2/c16-10-1-5-12(6-2-10)27(23,24)19-9-14-20-15(18)22(21-14)28(25,26)13-7-3-11(17)4-8-13/h1-8,19H,9H2,(H2,18,20,21)
InChIKeyBLPMNMWYOLENKS-UHFFFAOYSA-N
MW429.43 g/mol
LogP0.85
Rot. Bonds6

About N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide

N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 23602106) has the molecular formula C15H13F2N5O4S2 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID23602106
Molecular FormulaC15H13F2N5O4S2
Molecular Weight429.43 g/mol
Exact Mass429.04
IUPAC NameN-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESNc1nc(CNS(=O)(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13F2N5O4S2/c16-10-1-5-12(6-2-10)27(23,24)19-9-14-20-15(18)22(21-14)28(25,26)13-7-3-11(17)4-8-13/h1-8,19H,9H2,(H2,18,20,21)
InChIKeyBLPMNMWYOLENKS-UHFFFAOYSA-N
XLogP0.85
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide (CID 23602106) is N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide is Nc1nc(CNS(=O)(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is BLPMNMWYOLENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O4S2/c16-10-1-5-12(6-2-10)27(23,24)19-9-14-20-15(18)22(21-14)28(25,26)13-7-3-11(17)4-8-13/h1-8,19H,9H2,(H2,18,20,21).
What are the key properties of N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 429.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-amino-1-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 23602106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).