2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide

C26H34FN3O6S — CID 132734781

About 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132734781) has the molecular formula C26H34FN3O6S and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
• PubChem CID: 132734781
• Molecular Formula: C26H34FN3O6S
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
• InChI: InChI=1S/C26H34FN3O6S/c1-5-18(4)28-26(32)22(6-2)29(15-19-8-10-20(27)11-9-19)25(31)16-30(37(33,34)7-3)21-12-13-23-24(14-21)36-17-35-23/h8-14,18,22H,5-7,15-17H2,1-4H3,(H,28,32)
• InChIKey: IHDCKVGCQGSCMK-UHFFFAOYSA-N
• XLogP: 3.43
• 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	535.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide?

The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132734781) is 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide?

The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC.

What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide?

The InChIKey is IHDCKVGCQGSCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O6S/c1-5-18(4)28-26(32)22(6-2)29(15-19-8-10-20(27)11-9-19)25(31)16-30(37(33,34)7-3)21-12-13-23-24(14-21)36-17-35-23/h8-14,18,22H,5-7,15-17H2,1-4H3,(H,28,32).

What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide?

2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 535.64 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132734781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).