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

C32H34Cl2FN3O6S — CID 132645910

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

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide (PubChem CID 132645910) has the molecular formula C32H34Cl2FN3O6S and a molecular weight of 678.61 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]butanamide.

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]butanamide
• PubChem CID: 132645910
• Molecular Formula: C32H34Cl2FN3O6S
• Molecular Weight: 678.61 g/mol
• Exact Mass: 677.15
• IUPAC Name: N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H34Cl2FN3O6S/c1-2-28(32(40)36-24-5-3-4-6-24)37(19-21-7-8-22(33)17-27(21)34)31(39)20-38(25-11-9-23(35)10-12-25)45(41,42)26-13-14-29-30(18-26)44-16-15-43-29/h7-14,17-18,24,28H,2-6,15-16,19-20H2,1H3,(H,36,40)
• InChIKey: DJBZLLKTQODIFH-UHFFFAOYSA-N
• XLogP: 5.97
• 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	678.61
LogP ≤ 5	5.97
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]butanamide?

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]butanamide (CID 132645910) is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide.

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]butanamide?

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]butanamide is CCC(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]butanamide?

The InChIKey is DJBZLLKTQODIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O6S/c1-2-28(32(40)36-24-5-3-4-6-24)37(19-21-7-8-22(33)17-27(21)34)31(39)20-38(25-11-9-23(35)10-12-25)45(41,42)26-13-14-29-30(18-26)44-16-15-43-29/h7-14,17-18,24,28H,2-6,15-16,19-20H2,1H3,(H,36,40).

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]butanamide?

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide has a molecular weight of 678.61 g/mol, XLogP of 5.97, 11 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]butanamide is sourced from PubChem (CID 132645910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).