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

C₂₇H₂₇BrN₄O₃S₂ — CID 162654187

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

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide (PubChem CID 162654187) has the molecular formula C₂₇H₂₇BrN₄O₃S₂ and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
• PubChem CID: 162654187
• Molecular Formula: C₂₇H₂₇BrN₄O₃S₂
• Molecular Weight: 599.58 g/mol
• Exact Mass: 598.07
• IUPAC Name: 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1
• InChI: InChI=1S/C27H27BrN4O3S2/c1-27(2,3)18-10-12-19(13-11-18)37(34,35)31-24(33)16-36-26-30-29-25(28)32(26)23-15-14-20(17-8-9-17)21-6-4-5-7-22(21)23/h4-7,10-15,17H,8-9,16H2,1-3H3,(H,31,33)
• InChIKey: ZDTFMSFGIGUMJQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-tert-butylphenyl)sulfonylacetamide?

The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide (CID 162654187) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide.

What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?

The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1.

What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?

The InChIKey is ZDTFMSFGIGUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O3S2/c1-27(2,3)18-10-12-19(13-11-18)37(34,35)31-24(33)16-36-26-30-29-25(28)32(26)23-15-14-20(17-8-9-17)21-6-4-5-7-22(21)23/h4-7,10-15,17H,8-9,16H2,1-3H3,(H,31,33).

What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide?

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide has a molecular weight of 599.58 g/mol, XLogP of 5.96, 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-(4-tert-butylphenyl)sulfonylacetamide is sourced from PubChem (CID 162654187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162654187 — identifiers, structure, computed properties (public domain)

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