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

C21H16BrClN4O3S3 — CID 147540918

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H16BrClN4O3S3/c22-20-24-25-21(31-11-18(28)26-33(29,30)19-10-9-17(23)32-19)27(20)16-8-7-13(12-5-6-12)14-3-1-2-4-15(14)16/h1-4,7-10,12H,5-6,11H2,(H,26,28)
InChIKeyFOWUHNNPXPGRKT-UHFFFAOYSA-N
MW583.94 g/mol
LogP5.37
Rot. Bonds7

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide (PubChem CID 147540918) has the molecular formula C21H16BrClN4O3S3 and a molecular weight of 583.94 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide
PubChem CID147540918
Molecular FormulaC21H16BrClN4O3S3
Molecular Weight583.94 g/mol
Exact Mass581.93
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H16BrClN4O3S3/c22-20-24-25-21(31-11-18(28)26-33(29,30)19-10-9-17(23)32-19)27(20)16-8-7-13(12-5-6-12)14-3-1-2-4-15(14)16/h1-4,7-10,12H,5-6,11H2,(H,26,28)
InChIKeyFOWUHNNPXPGRKT-UHFFFAOYSA-N
XLogP5.37
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 55.37
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-(5-chlorothiophen-2-yl)sulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide (CID 147540918) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide is O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide?
The InChIKey is FOWUHNNPXPGRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O3S3/c22-20-24-25-21(31-11-18(28)26-33(29,30)19-10-9-17(23)32-19)27(20)16-8-7-13(12-5-6-12)14-3-1-2-4-15(14)16/h1-4,7-10,12H,5-6,11H2,(H,26,28).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chlorothiophen-2-yl)sulfonylacetamide has a molecular weight of 583.94 g/mol, XLogP of 5.37, 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-(5-chlorothiophen-2-yl)sulfonylacetamide is sourced from PubChem (CID 147540918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).