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

C33H37Cl2N3O6S — CID 133261171

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

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133261171) has the molecular formula C33H37Cl2N3O6S and a molecular weight of 674.65 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133261171
• Molecular Formula: C33H37Cl2N3O6S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 673.18
• IUPAC Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H37Cl2N3O6S/c1-2-45(41,42)38(25-15-16-30-31(20-25)44-18-17-43-30)22-32(39)37(21-26-27(34)13-8-14-28(26)35)29(19-23-9-4-3-5-10-23)33(40)36-24-11-6-7-12-24/h3-5,8-10,13-16,20,24,29H,2,6-7,11-12,17-19,21-22H2,1H3,(H,36,40)
• InChIKey: DDPVSTSYVPHZAK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• 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-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 133261171) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is DDPVSTSYVPHZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O6S/c1-2-45(41,42)38(25-15-16-30-31(20-25)44-18-17-43-30)22-32(39)37(21-26-27(34)13-8-14-28(26)35)29(19-23-9-4-3-5-10-23)33(40)36-24-11-6-7-12-24/h3-5,8-10,13-16,20,24,29H,2,6-7,11-12,17-19,21-22H2,1H3,(H,36,40).

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

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 674.65 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).