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

C30H32Cl2FN3O6S — CID 100593429

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

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide (PubChem CID 100593429) has the molecular formula C30H32Cl2FN3O6S and a molecular weight of 652.57 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100593429
• Molecular Formula: C30H32Cl2FN3O6S
• Molecular Weight: 652.57 g/mol
• Exact Mass: 651.14
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H32Cl2FN3O6S/c1-3-13-34-30(38)26(4-2)35(18-20-5-11-24(31)25(32)16-20)29(37)19-36(22-8-6-21(33)7-9-22)43(39,40)23-10-12-27-28(17-23)42-15-14-41-27/h5-12,16-17,26H,3-4,13-15,18-19H2,1-2H3,(H,34,38)/t26-/m0/s1
• InChIKey: WUMLCWDTTUFEOM-SANMLTNESA-N
• XLogP: 5.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide (CID 100593429) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide.

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

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

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

The InChIKey is WUMLCWDTTUFEOM-SANMLTNESA-N. The full InChI is InChI=1S/C30H32Cl2FN3O6S/c1-3-13-34-30(38)26(4-2)35(18-20-5-11-24(31)25(32)16-20)29(37)19-36(22-8-6-21(33)7-9-22)43(39,40)23-10-12-27-28(17-23)42-15-14-41-27/h5-12,16-17,26H,3-4,13-15,18-19H2,1-2H3,(H,34,38)/t26-/m0/s1.

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

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide has a molecular weight of 652.57 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100593429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).