2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

C27H37N3O6S — CID 132684855

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

2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132684855) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

• Compound Name: 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
• PubChem CID: 132684855
• Molecular Formula: C27H37N3O6S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
• SMILES: CCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H37N3O6S/c1-5-23(27(32)28-6-2)29(19-21-11-9-20(3)10-12-21)26(31)8-7-15-30(37(4,33)34)22-13-14-24-25(18-22)36-17-16-35-24/h9-14,18,23H,5-8,15-17,19H2,1-4H3,(H,28,32)
• InChIKey: YUIDTWYERTZELO-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (CID 132684855) is 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.

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

The canonical SMILES for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is YUIDTWYERTZELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-5-23(27(32)28-6-2)29(19-21-11-9-20(3)10-12-21)26(31)8-7-15-30(37(4,33)34)22-13-14-24-25(18-22)36-17-16-35-24/h9-14,18,23H,5-8,15-17,19H2,1-4H3,(H,28,32).

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

2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 531.68 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132684855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).