N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H41Cl2N3O4S — CID 133174555

About N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133174555) has the molecular formula C33H41Cl2N3O4S and a molecular weight of 646.68 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133174555
• Molecular Formula: C33H41Cl2N3O4S
• Molecular Weight: 646.68 g/mol
• Exact Mass: 645.22
• IUPAC Name: N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: Cc1cc(C)cc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C33H41Cl2N3O4S/c1-23(2)21-36-33(40)31(20-26-11-7-6-8-12-26)37(22-28-29(34)13-9-14-30(28)35)32(39)15-10-16-38(43(5,41)42)27-18-24(3)17-25(4)19-27/h6-9,11-14,17-19,23,31H,10,15-16,20-22H2,1-5H3,(H,36,40)
• InChIKey: ZBTSMFBWAKWMMH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133174555) is N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is Cc1cc(C)cc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is ZBTSMFBWAKWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O4S/c1-23(2)21-36-33(40)31(20-26-11-7-6-8-12-26)37(22-28-29(34)13-9-14-30(28)35)32(39)15-10-16-38(43(5,41)42)27-18-24(3)17-25(4)19-27/h6-9,11-14,17-19,23,31H,10,15-16,20-22H2,1-5H3,(H,36,40).

What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 646.68 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133174555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).