N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H33Cl2N3O4S — CID 100696955

About N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100696955) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100696955
• Molecular Formula: C25H33Cl2N3O4S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-17(2)28-25(32)19(4)29(16-20-10-11-21(26)15-23(20)27)24(31)7-6-14-30(35(5,33)34)22-12-8-18(3)9-13-22/h8-13,15,17,19H,6-7,14,16H2,1-5H3,(H,28,32)/t19-/m0/s1
• InChIKey: JBZDSBBKANLEND-IBGZPJMESA-N
• XLogP: 4.79
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100696955) is N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is JBZDSBBKANLEND-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-17(2)28-25(32)19(4)29(16-20-10-11-21(26)15-23(20)27)24(31)7-6-14-30(35(5,33)34)22-12-8-18(3)9-13-22/h8-13,15,17,19H,6-7,14,16H2,1-5H3,(H,28,32)/t19-/m0/s1.

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 542.53 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100696955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).