2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide

C32H41N3O4S — CID 132741629

About 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132741629) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
• PubChem CID: 132741629
• Molecular Formula: C32H41N3O4S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.28
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H41N3O4S/c1-7-25(5)33-32(37)26(6)34(21-28-14-12-11-13-24(28)4)31(36)22-35(29-19-17-27(18-20-29)23(2)3)40(38,39)30-15-9-8-10-16-30/h8-20,23,25-26H,7,21-22H2,1-6H3,(H,33,37)
• InChIKey: GJMSFJCVQIKMMR-UHFFFAOYSA-N
• XLogP: 5.65
• 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	563.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132741629) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?

The InChIKey is GJMSFJCVQIKMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-7-25(5)33-32(37)26(6)34(21-28-14-12-11-13-24(28)4)31(36)22-35(29-19-17-27(18-20-29)23(2)3)40(38,39)30-15-9-8-10-16-30/h8-20,23,25-26H,7,21-22H2,1-6H3,(H,33,37).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 563.76 g/mol, XLogP of 5.65, 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)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132741629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).