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

C34H33ClFN3O6S — CID 132645005

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

2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132645005) has the molecular formula C34H33ClFN3O6S and a molecular weight of 666.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132645005
• Molecular Formula: C34H33ClFN3O6S
• Molecular Weight: 666.17 g/mol
• Exact Mass: 665.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H33ClFN3O6S/c1-2-37-34(41)30(20-24-6-4-3-5-7-24)38(22-25-8-10-26(35)11-9-25)33(40)23-39(28-14-12-27(36)13-15-28)46(42,43)29-16-17-31-32(21-29)45-19-18-44-31/h3-17,21,30H,2,18-20,22-23H2,1H3,(H,37,41)
• InChIKey: VPMGMWHKOZLKIX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.17
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132645005) is 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is VPMGMWHKOZLKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3O6S/c1-2-37-34(41)30(20-24-6-4-3-5-7-24)38(22-25-8-10-26(35)11-9-25)33(40)23-39(28-14-12-27(36)13-15-28)46(42,43)29-16-17-31-32(21-29)45-19-18-44-31/h3-17,21,30H,2,18-20,22-23H2,1H3,(H,37,41).

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

2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 666.17 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132645005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).