N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

C23H29Cl2N3O5S — CID 132684803

About N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132684803) has the molecular formula C23H29Cl2N3O5S and a molecular weight of 530.47 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132684803
• Molecular Formula: C23H29Cl2N3O5S
• Molecular Weight: 530.47 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C23H29Cl2N3O5S/c1-16(23(30)26-2)27(15-17-7-8-18(24)14-21(17)25)22(29)6-5-13-28(34(4,31)32)19-9-11-20(33-3)12-10-19/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,26,30)
• InChIKey: IZQNKOCPYGTMEC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132684803) is N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is IZQNKOCPYGTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O5S/c1-16(23(30)26-2)27(15-17-7-8-18(24)14-21(17)25)22(29)6-5-13-28(34(4,31)32)19-9-11-20(33-3)12-10-19/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,26,30).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?

N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 530.47 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132684803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).