2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide

C25H24ClF3N2O4S — CID 43893568

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide (PubChem CID 43893568) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
• PubChem CID: 43893568
• Molecular Formula: C25H24ClF3N2O4S
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.11
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
• SMILES: Cc1ccccc1OCC(C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H24ClF3N2O4S/c1-17-8-6-7-11-23(17)35-16-18(2)30-24(32)15-31(36(33,34)20-9-4-3-5-10-20)22-14-19(25(27,28)29)12-13-21(22)26/h3-14,18H,15-16H2,1-2H3,(H,30,32)
• InChIKey: RYQAZNBKWYEAPM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide (CID 43893568) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide is Cc1ccccc1OCC(C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide?

The InChIKey is RYQAZNBKWYEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c1-17-8-6-7-11-23(17)35-16-18(2)30-24(32)15-31(36(33,34)20-9-4-3-5-10-20)22-14-19(25(27,28)29)12-13-21(22)26/h3-14,18H,15-16H2,1-2H3,(H,30,32).

What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide?

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide has a molecular weight of 540.99 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide is sourced from PubChem (CID 43893568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).