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

C30H41N3O6S — CID 132630507

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

N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132630507) has the molecular formula C30H41N3O6S and a molecular weight of 571.74 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132630507
• Molecular Formula: C30H41N3O6S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.27
• IUPAC Name: N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C30H41N3O6S/c1-4-26(30(35)31-24-9-7-6-8-10-24)32(20-23-13-11-22(3)12-14-23)29(34)21-33(40(36,37)5-2)25-15-16-27-28(19-25)39-18-17-38-27/h11-16,19,24,26H,4-10,17-18,20-21H2,1-3H3,(H,31,35)
• InChIKey: GEQRUEDRBWZWGZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132630507) is N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is GEQRUEDRBWZWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6S/c1-4-26(30(35)31-24-9-7-6-8-10-24)32(20-23-13-11-22(3)12-14-23)29(34)21-33(40(36,37)5-2)25-15-16-27-28(19-25)39-18-17-38-27/h11-16,19,24,26H,4-10,17-18,20-21H2,1-3H3,(H,31,35).

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

N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 571.74 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132630507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).