2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H29Cl4N3O4S — CID 132698160

About 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132698160) has the molecular formula C28H29Cl4N3O4S and a molecular weight of 645.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132698160
• Molecular Formula: C28H29Cl4N3O4S
• Molecular Weight: 645.44 g/mol
• Exact Mass: 643.06
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H29Cl4N3O4S/c1-4-25(28(37)33-18(2)3)34(16-19-10-11-20(29)14-23(19)31)27(36)17-35(26-13-12-21(30)15-24(26)32)40(38,39)22-8-6-5-7-9-22/h5-15,18,25H,4,16-17H2,1-3H3,(H,33,37)
• InChIKey: HRXRETJDQHYWMJ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.44
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132698160) is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is HRXRETJDQHYWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O4S/c1-4-25(28(37)33-18(2)3)34(16-19-10-11-20(29)14-23(19)31)27(36)17-35(26-13-12-21(30)15-24(26)32)40(38,39)22-8-6-5-7-9-22/h5-15,18,25H,4,16-17H2,1-3H3,(H,33,37).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 645.44 g/mol, XLogP of 6.83, 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)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132698160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).