2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide

C29H33BrN2O4S — CID 133191245

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide (PubChem CID 133191245) has the molecular formula C29H33BrN2O4S and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
• PubChem CID: 133191245
• Molecular Formula: C29H33BrN2O4S
• Molecular Weight: 585.56 g/mol
• Exact Mass: 584.13
• IUPAC Name: 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
• SMILES: CCOc1ccc(N(CC(=O)NC(CC)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C29H33BrN2O4S/c1-3-28(23-10-9-21-7-5-6-8-22(21)19-23)31-29(33)20-32(25-13-15-26(16-14-25)36-4-2)37(34,35)27-17-11-24(30)12-18-27/h9-19,28H,3-8,20H2,1-2H3,(H,31,33)
• InChIKey: SAQGDAGMPHMAJE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide (CID 133191245) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide.

What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide is CCOc1ccc(N(CC(=O)NC(CC)c2ccc3c(c2)CCCC3)S(=O)(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

The InChIKey is SAQGDAGMPHMAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O4S/c1-3-28(23-10-9-21-7-5-6-8-22(21)19-23)31-29(33)20-32(25-13-15-26(16-14-25)36-4-2)37(34,35)27-17-11-24(30)12-18-27/h9-19,28H,3-8,20H2,1-2H3,(H,31,33).

What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide has a molecular weight of 585.56 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide is sourced from PubChem (CID 133191245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).