N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide

C26H34Cl3N3O4S — CID 132748543

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide (PubChem CID 132748543) has the molecular formula C26H34Cl3N3O4S and a molecular weight of 591.00 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 132748543
• Molecular Formula: C26H34Cl3N3O4S
• Molecular Weight: 591.00 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
• SMILES: Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C26H34Cl3N3O4S/c1-17-9-11-20(27)15-23(17)32(37(6,35)36)13-7-8-24(33)31(18(2)25(34)30-26(3,4)5)16-19-10-12-21(28)22(29)14-19/h9-12,14-15,18H,7-8,13,16H2,1-6H3,(H,30,34)
• InChIKey: HHXVJPKPLBDMBC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide (CID 132748543) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

The InChIKey is HHXVJPKPLBDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3N3O4S/c1-17-9-11-20(27)15-23(17)32(37(6,35)36)13-7-8-24(33)31(18(2)25(34)30-26(3,4)5)16-19-10-12-21(28)22(29)14-19/h9-12,14-15,18H,7-8,13,16H2,1-6H3,(H,30,34).

What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide has a molecular weight of 591.00 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 132748543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).