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

C33H38ClN3O6S — CID 133177105

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

2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177105) has the molecular formula C33H38ClN3O6S and a molecular weight of 640.20 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133177105
• Molecular Formula: C33H38ClN3O6S
• Molecular Weight: 640.20 g/mol
• Exact Mass: 639.22
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H38ClN3O6S/c1-44(40,41)37(27-16-17-30-31(21-27)43-19-18-42-30)23-32(38)36(22-25-12-8-9-15-28(25)34)29(20-24-10-4-2-5-11-24)33(39)35-26-13-6-3-7-14-26/h2,4-5,8-12,15-17,21,26,29H,3,6-7,13-14,18-20,22-23H2,1H3,(H,35,39)
• InChIKey: VARTURKNBILUBE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.20
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177105) is 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is VARTURKNBILUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O6S/c1-44(40,41)37(27-16-17-30-31(21-27)43-19-18-42-30)23-32(38)36(22-25-12-8-9-15-28(25)34)29(20-24-10-4-2-5-11-24)33(39)35-26-13-6-3-7-14-26/h2,4-5,8-12,15-17,21,26,29H,3,6-7,13-14,18-20,22-23H2,1H3,(H,35,39).

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

2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 640.20 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).