2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

C28H30Cl3N3O4S — CID 132752380

About 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132752380) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
• PubChem CID: 132752380
• Molecular Formula: C28H30Cl3N3O4S
• Molecular Weight: 610.99 g/mol
• Exact Mass: 609.10
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H30Cl3N3O4S/c1-4-19(2)32-28(36)20(3)33(17-21-11-8-9-14-23(21)29)26(35)18-34(25-16-10-15-24(30)27(25)31)39(37,38)22-12-6-5-7-13-22/h5-16,19-20H,4,17-18H2,1-3H3,(H,32,36)
• InChIKey: IZONUKDYRITVDN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.99
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132752380) is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?

The InChIKey is IZONUKDYRITVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-4-19(2)32-28(36)20(3)33(17-21-11-8-9-14-23(21)29)26(35)18-34(25-16-10-15-24(30)27(25)31)39(37,38)22-12-6-5-7-13-22/h5-16,19-20H,4,17-18H2,1-3H3,(H,32,36).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 610.99 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132752380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).