4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C25H32Cl3N3O5S — CID 100500899

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100500899) has the molecular formula C25H32Cl3N3O5S and a molecular weight of 592.97 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100500899
• Molecular Formula: C25H32Cl3N3O5S
• Molecular Weight: 592.97 g/mol
• Exact Mass: 591.11
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H32Cl3N3O5S/c1-5-12-29-25(33)17(2)30(16-18-8-9-19(26)14-21(18)27)24(32)7-6-13-31(37(4,34)35)20-10-11-23(36-3)22(28)15-20/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,29,33)/t17-/m0/s1
• InChIKey: AMAXUGQYVJJIEM-KRWDZBQOSA-N
• XLogP: 5.15
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100500899) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is AMAXUGQYVJJIEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32Cl3N3O5S/c1-5-12-29-25(33)17(2)30(16-18-8-9-19(26)14-21(18)27)24(32)7-6-13-31(37(4,34)35)20-10-11-23(36-3)22(28)15-20/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,29,33)/t17-/m0/s1.

What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 592.97 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100500899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).