2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide

C31H36ClN3O6S — CID 132752777

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132752777) has the molecular formula C31H36ClN3O6S and a molecular weight of 614.16 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
• PubChem CID: 132752777
• Molecular Formula: C31H36ClN3O6S
• Molecular Weight: 614.16 g/mol
• Exact Mass: 613.20
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H36ClN3O6S/c1-3-5-17-33-31(37)27(4-2)34(21-23-11-9-10-14-26(23)32)30(36)22-35(42(38,39)25-12-7-6-8-13-25)24-15-16-28-29(20-24)41-19-18-40-28/h6-16,20,27H,3-5,17-19,21-22H2,1-2H3,(H,33,37)
• InChIKey: QFKSSLZMAOFZIE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.16
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide (CID 132752777) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)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-chlorophenyl)methyl]amino]-N-butylbutanamide?

The InChIKey is QFKSSLZMAOFZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O6S/c1-3-5-17-33-31(37)27(4-2)34(21-23-11-9-10-14-26(23)32)30(36)22-35(42(38,39)25-12-7-6-8-13-25)24-15-16-28-29(20-24)41-19-18-40-28/h6-16,20,27H,3-5,17-19,21-22H2,1-2H3,(H,33,37).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 614.16 g/mol, XLogP of 5.03, 13 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-chlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132752777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).