N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide

C26H34Cl3N3O4S — CID 132748532

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 132748532) has the molecular formula C26H34Cl3N3O4S and a molecular weight of 591.00 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 132748532
• Molecular Formula: C26H34Cl3N3O4S
• Molecular Weight: 591.00 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C26H34Cl3N3O4S/c1-5-6-14-30-26(34)19(3)31(17-20-12-13-21(27)16-23(20)29)25(33)11-8-15-32(37(4,35)36)24-10-7-9-22(28)18(24)2/h7,9-10,12-13,16,19H,5-6,8,11,14-15,17H2,1-4H3,(H,30,34)
• InChIKey: FHLIXLSGIULIKQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 132748532) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The InChIKey is FHLIXLSGIULIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3N3O4S/c1-5-6-14-30-26(34)19(3)31(17-20-12-13-21(27)16-23(20)29)25(33)11-8-15-32(37(4,35)36)24-10-7-9-22(28)18(24)2/h7,9-10,12-13,16,19H,5-6,8,11,14-15,17H2,1-4H3,(H,30,34).

What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 591.00 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 132748532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).