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

C21H17BrN4O3S3 — CID 162651313

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H17BrN4O3S3/c22-20-23-24-21(31-12-18(27)25-32(28,29)19-6-3-11-30-19)26(20)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,27)
InChIKeySKUUSGZYJGOMKU-UHFFFAOYSA-N
MW549.50 g/mol
LogP4.72
Rot. Bonds7

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide (PubChem CID 162651313) has the molecular formula C21H17BrN4O3S3 and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide
PubChem CID162651313
Molecular FormulaC21H17BrN4O3S3
Molecular Weight549.50 g/mol
Exact Mass547.96
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H17BrN4O3S3/c22-20-23-24-21(31-12-18(27)25-32(28,29)19-6-3-11-30-19)26(20)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,27)
InChIKeySKUUSGZYJGOMKU-UHFFFAOYSA-N
XLogP4.72
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-thiophen-2-ylsulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide (CID 162651313) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide is O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cccs1.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide?
The InChIKey is SKUUSGZYJGOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S3/c22-20-23-24-21(31-12-18(27)25-32(28,29)19-6-3-11-30-19)26(20)17-10-9-14(13-7-8-13)15-4-1-2-5-16(15)17/h1-6,9-11,13H,7-8,12H2,(H,25,27).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-thiophen-2-ylsulfonylacetamide has a molecular weight of 549.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-thiophen-2-ylsulfonylacetamide is sourced from PubChem (CID 162651313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).