2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide

C28H29F3N2O3S — CID 133191120

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide (PubChem CID 133191120) has the molecular formula C28H29F3N2O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
• PubChem CID: 133191120
• Molecular Formula: C28H29F3N2O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
• SMILES: CCC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C28H29F3N2O3S/c1-2-26(22-16-15-20-9-6-7-10-21(20)17-22)32-27(34)19-33(37(35,36)25-13-4-3-5-14-25)24-12-8-11-23(18-24)28(29,30)31/h3-5,8,11-18,26H,2,6-7,9-10,19H2,1H3,(H,32,34)
• InChIKey: MCRNDPYTLDWGIH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide (CID 133191120) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide is CCC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

The InChIKey is MCRNDPYTLDWGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3S/c1-2-26(22-16-15-20-9-6-7-10-21(20)17-22)32-27(34)19-33(37(35,36)25-13-4-3-5-14-25)24-12-8-11-23(18-24)28(29,30)31/h3-5,8,11-18,26H,2,6-7,9-10,19H2,1H3,(H,32,34).

What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide?

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide has a molecular weight of 530.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide is sourced from PubChem (CID 133191120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).