2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C29H32Cl2FN3O4S — CID 132751961

About 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132751961) has the molecular formula C29H32Cl2FN3O4S and a molecular weight of 608.56 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132751961
• Molecular Formula: C29H32Cl2FN3O4S
• Molecular Weight: 608.56 g/mol
• Exact Mass: 607.15
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H32Cl2FN3O4S/c1-4-27(29(37)33-17-20(2)3)34(18-21-10-12-22(32)13-11-21)28(36)19-35(23-14-15-25(30)26(31)16-23)40(38,39)24-8-6-5-7-9-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)
• InChIKey: AUOLDNJBHDFDLL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132751961) is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is AUOLDNJBHDFDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4S/c1-4-27(29(37)33-17-20(2)3)34(18-21-10-12-22(32)13-11-21)28(36)19-35(23-14-15-25(30)26(31)16-23)40(38,39)24-8-6-5-7-9-24/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 608.56 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).