2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H31ClF3N3O4S — CID 132696169

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132696169) has the molecular formula C29H31ClF3N3O4S and a molecular weight of 610.10 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132696169
• Molecular Formula: C29H31ClF3N3O4S
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.17
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)C(C)C(=O)NC(C)C
• InChI: InChI=1S/C29H31ClF3N3O4S/c1-19(2)34-28(38)21(4)35(17-22-11-9-8-10-20(22)3)27(37)18-36(41(39,40)24-12-6-5-7-13-24)23-14-15-26(30)25(16-23)29(31,32)33/h5-16,19,21H,17-18H2,1-4H3,(H,34,38)
• InChIKey: MGRXZBIURNDRFY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132696169) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)C(C)C(=O)NC(C)C.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is MGRXZBIURNDRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O4S/c1-19(2)34-28(38)21(4)35(17-22-11-9-8-10-20(22)3)27(37)18-36(41(39,40)24-12-6-5-7-13-24)23-14-15-26(30)25(16-23)29(31,32)33/h5-16,19,21H,17-18H2,1-4H3,(H,34,38).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 610.10 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132696169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).