N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H42ClN3O5S — CID 133171496

About N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133171496) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133171496
• Molecular Formula: C33H42ClN3O5S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.25
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H42ClN3O5S/c1-5-42-29-19-17-28(18-20-29)37(43(4,40)41)21-11-16-32(38)36(24-27-14-9-10-15-30(27)34)31(33(39)35-23-25(2)3)22-26-12-7-6-8-13-26/h6-10,12-15,17-20,25,31H,5,11,16,21-24H2,1-4H3,(H,35,39)
• InChIKey: UIZMAGPOZYYABK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133171496) is N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is UIZMAGPOZYYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-5-42-29-19-17-28(18-20-29)37(43(4,40)41)21-11-16-32(38)36(24-27-14-9-10-15-30(27)34)31(33(39)35-23-25(2)3)22-26-12-7-6-8-13-26/h6-10,12-15,17-20,25,31H,5,11,16,21-24H2,1-4H3,(H,35,39).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 628.24 g/mol, XLogP of 5.70, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133171496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).