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

C31H32Cl2FN3O6S — CID 132644818

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

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide (PubChem CID 132644818) has the molecular formula C31H32Cl2FN3O6S and a molecular weight of 664.58 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide
• PubChem CID: 132644818
• Molecular Formula: C31H32Cl2FN3O6S
• Molecular Weight: 664.58 g/mol
• Exact Mass: 663.14
• IUPAC Name: N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide
• SMILES: CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H32Cl2FN3O6S/c1-20(31(39)35-24-4-2-3-5-24)36(18-21-6-7-22(32)16-27(21)33)30(38)19-37(25-10-8-23(34)9-11-25)44(40,41)26-12-13-28-29(17-26)43-15-14-42-28/h6-13,16-17,20,24H,2-5,14-15,18-19H2,1H3,(H,35,39)
• InChIKey: VXRUASXDQSPZKH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide?

The IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide (CID 132644818) is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide.

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

The canonical SMILES for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is VXRUASXDQSPZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O6S/c1-20(31(39)35-24-4-2-3-5-24)36(18-21-6-7-22(32)16-27(21)33)30(38)19-37(25-10-8-23(34)9-11-25)44(40,41)26-12-13-28-29(17-26)43-15-14-42-28/h6-13,16-17,20,24H,2-5,14-15,18-19H2,1H3,(H,35,39).

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

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide has a molecular weight of 664.58 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]propanamide is sourced from PubChem (CID 132644818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).