4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide

C24H30Cl3N3O4S — CID 132690235

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132690235) has the molecular formula C24H30Cl3N3O4S and a molecular weight of 562.95 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132690235
• Molecular Formula: C24H30Cl3N3O4S
• Molecular Weight: 562.95 g/mol
• Exact Mass: 561.10
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl3N3O4S/c1-5-28-24(32)17(3)29(15-19-20(26)8-6-9-21(19)27)23(31)10-7-13-30(35(4,33)34)22-14-18(25)12-11-16(22)2/h6,8-9,11-12,14,17H,5,7,10,13,15H2,1-4H3,(H,28,32)
• InChIKey: CEFLQUZBAPFJSL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (CID 132690235) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is CCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is CEFLQUZBAPFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O4S/c1-5-28-24(32)17(3)29(15-19-20(26)8-6-9-21(19)27)23(31)10-7-13-30(35(4,33)34)22-14-18(25)12-11-16(22)2/h6,8-9,11-12,14,17H,5,7,10,13,15H2,1-4H3,(H,28,32).

What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 562.95 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132690235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).