4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C24H29Cl4N3O4S — CID 100695881

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100695881) has the molecular formula C24H29Cl4N3O4S and a molecular weight of 597.39 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100695881
• Molecular Formula: C24H29Cl4N3O4S
• Molecular Weight: 597.39 g/mol
• Exact Mass: 595.06
• IUPAC Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H29Cl4N3O4S/c1-15(2)29-24(33)16(3)30(14-17-7-8-18(25)12-21(17)28)23(32)6-5-11-31(36(4,34)35)22-13-19(26)9-10-20(22)27/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,29,33)/t16-/m1/s1
• InChIKey: OBOWKKDOGCJQBT-MRXNPFEDSA-N
• XLogP: 5.79
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.39
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100695881) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is OBOWKKDOGCJQBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29Cl4N3O4S/c1-15(2)29-24(33)16(3)30(14-17-7-8-18(25)12-21(17)28)23(32)6-5-11-31(36(4,34)35)22-13-19(26)9-10-20(22)27/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,29,33)/t16-/m1/s1.

What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 597.39 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100695881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).