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

C30H33ClFN3O6S — CID 100574414

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

(2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide (PubChem CID 100574414) has the molecular formula C30H33ClFN3O6S and a molecular weight of 618.13 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100574414
• Molecular Formula: C30H33ClFN3O6S
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.18
• IUPAC Name: (2R)-2-[(4-chlorophenyl)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)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H33ClFN3O6S/c1-3-15-33-30(37)26(4-2)34(19-21-5-7-22(31)8-6-21)29(36)20-35(24-11-9-23(32)10-12-24)42(38,39)25-13-14-27-28(18-25)41-17-16-40-27/h5-14,18,26H,3-4,15-17,19-20H2,1-2H3,(H,33,37)/t26-/m1/s1
• InChIKey: MMVCHOJGQMFADD-AREMUKBSSA-N
• XLogP: 4.78
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide (CID 100574414) is (2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2R)-2-[(4-chlorophenyl)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)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is MMVCHOJGQMFADD-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33ClFN3O6S/c1-3-15-33-30(37)26(4-2)34(19-21-5-7-22(31)8-6-21)29(36)20-35(24-11-9-23(32)10-12-24)42(38,39)25-13-14-27-28(18-25)41-17-16-40-27/h5-14,18,26H,3-4,15-17,19-20H2,1-2H3,(H,33,37)/t26-/m1/s1.

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

(2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide has a molecular weight of 618.13 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100574414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).