N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide

C28H37Cl2N3O6S — CID 132752935

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide (PubChem CID 132752935) has the molecular formula C28H37Cl2N3O6S and a molecular weight of 614.59 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
• PubChem CID: 132752935
• Molecular Formula: C28H37Cl2N3O6S
• Molecular Weight: 614.59 g/mol
• Exact Mass: 613.18
• IUPAC Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H37Cl2N3O6S/c1-4-6-14-31-28(35)24(5-2)32(19-21-22(29)9-7-10-23(21)30)27(34)11-8-15-33(40(3,36)37)20-12-13-25-26(18-20)39-17-16-38-25/h7,9-10,12-13,18,24H,4-6,8,11,14-17,19H2,1-3H3,(H,31,35)
• InChIKey: WRCXZZUIVATFTC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
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 N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide (CID 132752935) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide.

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

The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is WRCXZZUIVATFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O6S/c1-4-6-14-31-28(35)24(5-2)32(19-21-22(29)9-7-10-23(21)30)27(34)11-8-15-33(40(3,36)37)20-12-13-25-26(18-20)39-17-16-38-25/h7,9-10,12-13,18,24H,4-6,8,11,14-17,19H2,1-3H3,(H,31,35).

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

N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide has a molecular weight of 614.59 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 132752935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).