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

C28H35Cl2N3O6S — CID 132637850

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

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide (PubChem CID 132637850) has the molecular formula C28H35Cl2N3O6S and a molecular weight of 612.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide
• PubChem CID: 132637850
• Molecular Formula: C28H35Cl2N3O6S
• Molecular Weight: 612.58 g/mol
• Exact Mass: 611.16
• IUPAC Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H35Cl2N3O6S/c1-3-24(28(35)31-21-7-5-4-6-8-21)32(17-19-9-10-20(29)15-23(19)30)27(34)18-33(40(2,36)37)22-11-12-25-26(16-22)39-14-13-38-25/h9-12,15-16,21,24H,3-8,13-14,17-18H2,1-2H3,(H,31,35)
• InChIKey: SPTBVVCIRGSCRK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide (CID 132637850) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide.

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

The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is SPTBVVCIRGSCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O6S/c1-3-24(28(35)31-21-7-5-4-6-8-21)32(17-19-9-10-20(29)15-23(19)30)27(34)18-33(40(2,36)37)22-11-12-25-26(16-22)39-14-13-38-25/h9-12,15-16,21,24H,3-8,13-14,17-18H2,1-2H3,(H,31,35).

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

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide has a molecular weight of 612.58 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide is sourced from PubChem (CID 132637850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).