N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H37Cl2N3O6S — CID 133150695

About N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133150695) has the molecular formula C32H37Cl2N3O6S and a molecular weight of 662.64 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133150695
• Molecular Formula: C32H37Cl2N3O6S
• Molecular Weight: 662.64 g/mol
• Exact Mass: 661.18
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C32H37Cl2N3O6S/c1-22(2)35-32(39)28(18-23-8-5-4-6-9-23)36(21-24-11-12-25(33)19-27(24)34)31(38)10-7-15-37(44(3,40)41)26-13-14-29-30(20-26)43-17-16-42-29/h4-6,8-9,11-14,19-20,22,28H,7,10,15-18,21H2,1-3H3,(H,35,39)
• InChIKey: QWRGJAZCFUFWNI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133150695) is N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is QWRGJAZCFUFWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O6S/c1-22(2)35-32(39)28(18-23-8-5-4-6-9-23)36(21-24-11-12-25(33)19-27(24)34)31(38)10-7-15-37(44(3,40)41)26-13-14-29-30(20-26)43-17-16-42-29/h4-6,8-9,11-14,19-20,22,28H,7,10,15-18,21H2,1-3H3,(H,35,39).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 662.64 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133150695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).