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

C31H34Cl2FN3O6S — CID 132758534

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

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide (PubChem CID 132758534) has the molecular formula C31H34Cl2FN3O6S and a molecular weight of 666.60 g/mol. Its IUPAC name is N-butan-2-yl-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-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide
• PubChem CID: 132758534
• Molecular Formula: C31H34Cl2FN3O6S
• Molecular Weight: 666.60 g/mol
• Exact Mass: 665.15
• IUPAC Name: N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H34Cl2FN3O6S/c1-4-20(3)35-31(39)27(5-2)36(18-21-6-7-22(32)16-26(21)33)30(38)19-37(24-10-8-23(34)9-11-24)44(40,41)25-12-13-28-29(17-25)43-15-14-42-28/h6-13,16-17,20,27H,4-5,14-15,18-19H2,1-3H3,(H,35,39)
• InChIKey: JKMUKTAEGRIFPA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-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-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide (CID 132758534) is N-butan-2-yl-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-butan-2-yl-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-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is JKMUKTAEGRIFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2FN3O6S/c1-4-20(3)35-31(39)27(5-2)36(18-21-6-7-22(32)16-26(21)33)30(38)19-37(24-10-8-23(34)9-11-24)44(40,41)25-12-13-28-29(17-25)43-15-14-42-28/h6-13,16-17,20,27H,4-5,14-15,18-19H2,1-3H3,(H,35,39).

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

N-butan-2-yl-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 666.60 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-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 132758534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).