2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C₃₁H₃₅Cl₂N₃O₆S — CID 132757295

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132757295) has the molecular formula C₃₁H₃₅Cl₂N₃O₆S and a molecular weight of 648.61 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132757295
• Molecular Formula: C₃₁H₃₅Cl₂N₃O₆S
• Molecular Weight: 648.61 g/mol
• Exact Mass: 647.16
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H35Cl2N3O6S/c1-4-27(31(38)34-18-21(2)3)35(19-22-10-12-25(32)26(33)16-22)30(37)20-36(43(39,40)24-8-6-5-7-9-24)23-11-13-28-29(17-23)42-15-14-41-28/h5-13,16-17,21,27H,4,14-15,18-20H2,1-3H3,(H,34,38)
• InChIKey: XBIWUAIYGCCJQR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132757295) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is XBIWUAIYGCCJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6S/c1-4-27(31(38)34-18-21(2)3)35(19-22-10-12-25(32)26(33)16-22)30(37)20-36(43(39,40)24-8-6-5-7-9-24)23-11-13-28-29(17-23)42-15-14-41-28/h5-13,16-17,21,27H,4,14-15,18-20H2,1-3H3,(H,34,38).

What are the key properties of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 648.61 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132757295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132757295 — identifiers, structure, computed properties (public domain)

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