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

C27H33Cl2N3O6S — CID 132635362

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

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 132635362) has the molecular formula C27H33Cl2N3O6S and a molecular weight of 598.55 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]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
• PubChem CID: 132635362
• Molecular Formula: C27H33Cl2N3O6S
• Molecular Weight: 598.55 g/mol
• Exact Mass: 597.15
• IUPAC Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H33Cl2N3O6S/c1-3-39(35,36)32(20-11-12-24-25(15-20)38-14-13-37-24)17-26(33)31(16-21-22(28)9-6-10-23(21)29)18(2)27(34)30-19-7-4-5-8-19/h6,9-12,15,18-19H,3-5,7-8,13-14,16-17H2,1-2H3,(H,30,34)
• InChIKey: YPPLGAFNCIAGQN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	4.40
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]propanamide?

The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide (CID 132635362) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide.

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]propanamide?

The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)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]propanamide?

The InChIKey is YPPLGAFNCIAGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O6S/c1-3-39(35,36)32(20-11-12-24-25(15-20)38-14-13-37-24)17-26(33)31(16-21-22(28)9-6-10-23(21)29)18(2)27(34)30-19-7-4-5-8-19/h6,9-12,15,18-19H,3-5,7-8,13-14,16-17H2,1-2H3,(H,30,34).

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]propanamide?

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 598.55 g/mol, XLogP of 4.40, 10 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]propanamide is sourced from PubChem (CID 132635362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).