2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C28H25N5O4S2 — CID 134149081

IUPAC2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C28H25N5O4S2/c29-39(35,36)25-14-11-23(12-15-25)30-27(34)19-38-28-32-31-26(33(28)17-20-6-2-1-3-7-20)18-37-24-13-10-21-8-4-5-9-22(21)16-24/h1-16H,17-19H2,(H,30,34)(H2,29,35,36)
InChIKeyYMSVBXCAHNKPDC-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.44
Rot. Bonds10

About 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 134149081) has the molecular formula C28H25N5O4S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID134149081
Molecular FormulaC28H25N5O4S2
Molecular Weight559.67 g/mol
Exact Mass559.13
IUPAC Name2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C28H25N5O4S2/c29-39(35,36)25-14-11-23(12-15-25)30-27(34)19-38-28-32-31-26(33(28)17-20-6-2-1-3-7-20)18-37-24-13-10-21-8-4-5-9-22(21)16-24/h1-16H,17-19H2,(H,30,34)(H2,29,35,36)
InChIKeyYMSVBXCAHNKPDC-UHFFFAOYSA-N
XLogP4.44
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 4100729
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4842291
2-naphthalen-2-ylsulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2225782
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
N-(4-methoxyphenyl)-2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanylacetamide
CID 165416995
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126355303
2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1156171
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
N-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]-2-phenylacetamide
CID 23094842
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 3862730

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 134149081) is 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is YMSVBXCAHNKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S2/c29-39(35,36)25-14-11-23(12-15-25)30-27(34)19-38-28-32-31-26(33(28)17-20-6-2-1-3-7-20)18-37-24-13-10-21-8-4-5-9-22(21)16-24/h1-16H,17-19H2,(H,30,34)(H2,29,35,36).
What are the key properties of 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 559.67 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 134149081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).