2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide

C20H20FN5O4S2 — CID 4969200

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1S(N)(=O)=O
InChIInChI=1S/C20H20FN5O4S2/c1-30-16-9-6-12(10-17(16)32(22,28)29)23-18(27)11-31-20-25-24-19(26(20)13-7-8-13)14-4-2-3-5-15(14)21/h2-6,9-10,13H,7-8,11H2,1H3,(H,23,27)(H2,22,28,29)
InChIKeyUVVOQTPRXVVVDF-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.81
Rot. Bonds8

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide (PubChem CID 4969200) has the molecular formula C20H20FN5O4S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
PubChem CID4969200
Molecular FormulaC20H20FN5O4S2
Molecular Weight477.54 g/mol
Exact Mass477.09
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1S(N)(=O)=O
InChIInChI=1S/C20H20FN5O4S2/c1-30-16-9-6-12(10-17(16)32(22,28)29)23-18(27)11-31-20-25-24-19(26(20)13-7-8-13)14-4-2-3-5-15(14)21/h2-6,9-10,13H,7-8,11H2,1H3,(H,23,27)(H2,22,28,29)
InChIKeyUVVOQTPRXVVVDF-UHFFFAOYSA-N
XLogP2.81
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide (CID 4969200) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1S(N)(=O)=O.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
The InChIKey is UVVOQTPRXVVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S2/c1-30-16-9-6-12(10-17(16)32(22,28)29)23-18(27)11-31-20-25-24-19(26(20)13-7-8-13)14-4-2-3-5-15(14)21/h2-6,9-10,13H,7-8,11H2,1H3,(H,23,27)(H2,22,28,29).
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide has a molecular weight of 477.54 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4969200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).