2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide

C23H18BrFN4O3S2 — CID 149205717

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18BrFN4O3S2/c24-22-26-27-23(33-13-21(30)28-34(31,32)16-9-7-15(25)8-10-16)29(22)20-12-11-17(14-5-6-14)18-3-1-2-4-19(18)20/h1-4,7-12,14H,5-6,13H2,(H,28,30)
InChIKeyXFOJRJFAAMDRFW-UHFFFAOYSA-N
MW561.46 g/mol
LogP4.80
Rot. Bonds7

About 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide (PubChem CID 149205717) has the molecular formula C23H18BrFN4O3S2 and a molecular weight of 561.46 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide
PubChem CID149205717
Molecular FormulaC23H18BrFN4O3S2
Molecular Weight561.46 g/mol
Exact Mass560.00
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18BrFN4O3S2/c24-22-26-27-23(33-13-21(30)28-34(31,32)16-9-7-15(25)8-10-16)29(22)20-12-11-17(14-5-6-14)18-3-1-2-4-19(18)20/h1-4,7-12,14H,5-6,13H2,(H,28,30)
InChIKeyXFOJRJFAAMDRFW-UHFFFAOYSA-N
XLogP4.80
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide (CID 149205717) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide is O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is XFOJRJFAAMDRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O3S2/c24-22-26-27-23(33-13-21(30)28-34(31,32)16-9-7-15(25)8-10-16)29(22)20-12-11-17(14-5-6-14)18-3-1-2-4-19(18)20/h1-4,7-12,14H,5-6,13H2,(H,28,30).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 561.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 149205717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).