4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide

C25H34N2O5S — CID 100524193

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide (PubChem CID 100524193) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide
• PubChem CID: 100524193
• Molecular Formula: C25H34N2O5S
• Molecular Weight: 474.62 g/mol
• Exact Mass: 474.22
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide
• SMILES: C[C@H](CC(C)(C)c1ccccc1)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H34N2O5S/c1-19(18-25(2,3)20-9-6-5-7-10-20)26-24(28)11-8-14-27(33(4,29)30)21-12-13-22-23(17-21)32-16-15-31-22/h5-7,9-10,12-13,17,19H,8,11,14-16,18H2,1-4H3,(H,26,28)/t19-/m1/s1
• InChIKey: DDRWWONYZALFRC-LJQANCHMSA-N
• XLogP: 3.88
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide (CID 100524193) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide is C[C@H](CC(C)(C)c1ccccc1)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is DDRWWONYZALFRC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-19(18-25(2,3)20-9-6-5-7-10-20)26-24(28)11-8-14-27(33(4,29)30)21-12-13-22-23(17-21)32-16-15-31-22/h5-7,9-10,12-13,17,19H,8,11,14-16,18H2,1-4H3,(H,26,28)/t19-/m1/s1.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide has a molecular weight of 474.62 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide is sourced from PubChem (CID 100524193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).