N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C26H35Cl2N3O4S — CID 100509109

About N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100509109) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100509109
• Molecular Formula: C26H35Cl2N3O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H35Cl2N3O4S/c1-6-11-29-26(33)20(4)30(17-21-9-10-23(27)24(28)16-21)25(32)8-7-12-31(36(5,34)35)22-14-18(2)13-19(3)15-22/h9-10,13-16,20H,6-8,11-12,17H2,1-5H3,(H,29,33)/t20-/m0/s1
• InChIKey: OCZJXVUXLZHVSN-FQEVSTJZSA-N
• XLogP: 5.10
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100509109) is N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is OCZJXVUXLZHVSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-6-11-29-26(33)20(4)30(17-21-9-10-23(27)24(28)16-21)25(32)8-7-12-31(36(5,34)35)22-14-18(2)13-19(3)15-22/h9-10,13-16,20H,6-8,11-12,17H2,1-5H3,(H,29,33)/t20-/m0/s1.

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 556.56 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100509109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).