2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide

C33H37ClFN3O6S — CID 132644260

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

2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132644260) has the molecular formula C33H37ClFN3O6S and a molecular weight of 658.19 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 132644260
• Molecular Formula: C33H37ClFN3O6S
• Molecular Weight: 658.19 g/mol
• Exact Mass: 657.21
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H37ClFN3O6S/c1-2-29(33(40)36-25-9-4-3-5-10-25)37(21-23-8-6-7-11-28(23)34)32(39)22-38(26-14-12-24(35)13-15-26)45(41,42)27-16-17-30-31(20-27)44-19-18-43-30/h6-8,11-17,20,25,29H,2-5,9-10,18-19,21-22H2,1H3,(H,36,40)
• InChIKey: OXOLBCMRPWNFSR-UHFFFAOYSA-N
• XLogP: 5.70
• 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	658.19
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide (CID 132644260) is 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is OXOLBCMRPWNFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN3O6S/c1-2-29(33(40)36-25-9-4-3-5-10-25)37(21-23-8-6-7-11-28(23)34)32(39)22-38(26-14-12-24(35)13-15-26)45(41,42)27-16-17-30-31(20-27)44-19-18-43-30/h6-8,11-17,20,25,29H,2-5,9-10,18-19,21-22H2,1H3,(H,36,40).

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

2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 658.19 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132644260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).