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

C33H37Cl2N3O6S — CID 133253671

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

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133253671) has the molecular formula C33H37Cl2N3O6S and a molecular weight of 674.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133253671
• Molecular Formula: C33H37Cl2N3O6S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 673.18
• IUPAC Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H37Cl2N3O6S/c1-45(41,42)38(27-14-15-30-31(20-27)44-17-16-43-30)22-32(39)37(21-24-12-13-25(34)19-28(24)35)29(18-23-8-4-2-5-9-23)33(40)36-26-10-6-3-7-11-26/h2,4-5,8-9,12-15,19-20,26,29H,3,6-7,10-11,16-18,21-22H2,1H3,(H,36,40)
• InChIKey: RQYSIJCZYMVLEQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 133253671) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is RQYSIJCZYMVLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O6S/c1-45(41,42)38(27-14-15-30-31(20-27)44-17-16-43-30)22-32(39)37(21-24-12-13-25(34)19-28(24)35)29(18-23-8-4-2-5-9-23)33(40)36-26-10-6-3-7-11-26/h2,4-5,8-9,12-15,19-20,26,29H,3,6-7,10-11,16-18,21-22H2,1H3,(H,36,40).

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

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 674.65 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133253671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).