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

C23H17BrF2N4O3S2 — CID 162646470

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H17BrF2N4O3S2/c24-22-27-28-23(34-12-21(31)29-35(32,33)20-10-7-14(25)11-18(20)26)30(22)19-9-8-15(13-5-6-13)16-3-1-2-4-17(16)19/h1-4,7-11,13H,5-6,12H2,(H,29,31)
InChIKeyURCGWSTZPKYWPL-UHFFFAOYSA-N
MW579.45 g/mol
LogP4.94
Rot. Bonds7

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide (PubChem CID 162646470) has the molecular formula C23H17BrF2N4O3S2 and a molecular weight of 579.45 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide
PubChem CID162646470
Molecular FormulaC23H17BrF2N4O3S2
Molecular Weight579.45 g/mol
Exact Mass577.99
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H17BrF2N4O3S2/c24-22-27-28-23(34-12-21(31)29-35(32,33)20-10-7-14(25)11-18(20)26)30(22)19-9-8-15(13-5-6-13)16-3-1-2-4-17(16)19/h1-4,7-11,13H,5-6,12H2,(H,29,31)
InChIKeyURCGWSTZPKYWPL-UHFFFAOYSA-N
XLogP4.94
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,4-difluorophenyl)sulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide (CID 162646470) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide is O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide?
The InChIKey is URCGWSTZPKYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N4O3S2/c24-22-27-28-23(34-12-21(31)29-35(32,33)20-10-7-14(25)11-18(20)26)30(22)19-9-8-15(13-5-6-13)16-3-1-2-4-17(16)19/h1-4,7-11,13H,5-6,12H2,(H,29,31).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)sulfonylacetamide has a molecular weight of 579.45 g/mol, XLogP of 4.94, 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-(2,4-difluorophenyl)sulfonylacetamide is sourced from PubChem (CID 162646470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).