4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C27H39N3O4S — CID 132680131

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

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 132680131) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 132680131
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1cccc(CN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C27H39N3O4S/c1-19(2)28-27(32)23(6)29(18-24-11-8-10-20(3)16-24)26(31)12-9-15-30(35(7,33)34)25-17-21(4)13-14-22(25)5/h8,10-11,13-14,16-17,19,23H,9,12,15,18H2,1-7H3,(H,28,32)
• InChIKey: ZVGSUIBQAFTTMI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 132680131) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1.

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

The InChIKey is ZVGSUIBQAFTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-19(2)28-27(32)23(6)29(18-24-11-8-10-20(3)16-24)26(31)12-9-15-30(35(7,33)34)25-17-21(4)13-14-22(25)5/h8,10-11,13-14,16-17,19,23H,9,12,15,18H2,1-7H3,(H,28,32).

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

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132680131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).