4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide

C32H39N3O7S — CID 132637208

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 132637208) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 132637208
• Molecular Formula: C32H39N3O7S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.25
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C32H39N3O7S/c1-4-33-32(37)28(21-24-10-6-5-7-11-24)34(23-25-12-8-13-27(20-25)40-2)31(36)14-9-17-35(43(3,38)39)26-15-16-29-30(22-26)42-19-18-41-29/h5-8,10-13,15-16,20,22,28H,4,9,14,17-19,21,23H2,1-3H3,(H,33,37)
• InChIKey: SSDJIEPIAWBECI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (CID 132637208) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=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-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is SSDJIEPIAWBECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-4-33-32(37)28(21-24-10-6-5-7-11-24)34(23-25-12-8-13-27(20-25)40-2)31(36)14-9-17-35(43(3,38)39)26-15-16-29-30(22-26)42-19-18-41-29/h5-8,10-13,15-16,20,22,28H,4,9,14,17-19,21,23H2,1-3H3,(H,33,37).

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 609.75 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132637208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).