2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide

C26H26ClF3N2O4S — CID 100634726

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide (PubChem CID 100634726) has the molecular formula C26H26ClF3N2O4S and a molecular weight of 555.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
• PubChem CID: 100634726
• Molecular Formula: C26H26ClF3N2O4S
• Molecular Weight: 555.02 g/mol
• Exact Mass: 554.13
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
• SMILES: CC[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C26H26ClF3N2O4S/c1-4-22(18-10-13-24(36-3)17(2)14-18)31-25(33)16-32(37(34,35)20-8-6-5-7-9-20)23-15-19(26(28,29)30)11-12-21(23)27/h5-15,22H,4,16H2,1-3H3,(H,31,33)/t22-/m1/s1
• InChIKey: YYDCLUWEVPIDQC-JOCHJYFZSA-N
• XLogP: 6.14
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.02
LogP ≤ 5	6.14
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-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide (CID 100634726) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide is CC[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

The InChIKey is YYDCLUWEVPIDQC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26ClF3N2O4S/c1-4-22(18-10-13-24(36-3)17(2)14-18)31-25(33)16-32(37(34,35)20-8-6-5-7-9-20)23-15-19(26(28,29)30)11-12-21(23)27/h5-15,22H,4,16H2,1-3H3,(H,31,33)/t22-/m1/s1.

What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide has a molecular weight of 555.02 g/mol, XLogP of 6.14, 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-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide is sourced from PubChem (CID 100634726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).