2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C39H43N3O7S — CID 133212813

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133212813) has the molecular formula C39H43N3O7S and a molecular weight of 697.85 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133212813
• Molecular Formula: C39H43N3O7S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.28
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C39H43N3O7S/c1-47-33-17-11-14-30(24-33)27-41(35(25-29-12-5-2-6-13-29)39(44)40-31-15-7-3-8-16-31)38(43)28-42(50(45,46)34-18-9-4-10-19-34)32-20-21-36-37(26-32)49-23-22-48-36/h2,4-6,9-14,17-21,24,26,31,35H,3,7-8,15-16,22-23,25,27-28H2,1H3,(H,40,44)
• InChIKey: FSNCNAXCIOPUEH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133212813) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.

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

The InChIKey is FSNCNAXCIOPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O7S/c1-47-33-17-11-14-30(24-33)27-41(35(25-29-12-5-2-6-13-29)39(44)40-31-15-7-3-8-16-31)38(43)28-42(50(45,46)34-18-9-4-10-19-34)32-20-21-36-37(26-32)49-23-22-48-36/h2,4-6,9-14,17-21,24,26,31,35H,3,7-8,15-16,22-23,25,27-28H2,1H3,(H,40,44).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 697.85 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133212813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).