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

C31H35Cl2N3O6S — CID 132757297

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132757297) 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]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
• PubChem CID: 132757297
• 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]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H35Cl2N3O6S/c1-4-21(3)34-31(38)27(5-2)35(19-24-25(32)12-9-13-26(24)33)30(37)20-36(43(39,40)23-10-7-6-8-11-23)22-14-15-28-29(18-22)42-17-16-41-28/h6-15,18,21,27H,4-5,16-17,19-20H2,1-3H3,(H,34,38)
• InChIKey: CAOGMJRVIGITOD-UHFFFAOYSA-N
• XLogP: 5.68
• 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	5.68
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]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132757297) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)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]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?

The InChIKey is CAOGMJRVIGITOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6S/c1-4-21(3)34-31(38)27(5-2)35(19-24-25(32)12-9-13-26(24)33)30(37)20-36(43(39,40)23-10-7-6-8-11-23)22-14-15-28-29(18-22)42-17-16-41-28/h6-15,18,21,27H,4-5,16-17,19-20H2,1-3H3,(H,34,38).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 648.61 g/mol, XLogP of 5.68, 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]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132757297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).