4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C26H36ClN3O5S — CID 125047470

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125047470) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125047470
• Molecular Formula: C26H36ClN3O5S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C26H36ClN3O5S/c1-18(2)28-26(32)20(4)29(17-21-9-7-10-23(15-21)35-5)25(31)11-8-14-30(36(6,33)34)24-16-22(27)13-12-19(24)3/h7,9-10,12-13,15-16,18,20H,8,11,14,17H2,1-6H3,(H,28,32)/t20-/m1/s1
• InChIKey: IYFFQYKVQLPCAB-HXUWFJFHSA-N
• XLogP: 4.15
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125047470) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1.

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

The InChIKey is IYFFQYKVQLPCAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c1-18(2)28-26(32)20(4)29(17-21-9-7-10-23(15-21)35-5)25(31)11-8-14-30(36(6,33)34)24-16-22(27)13-12-19(24)3/h7,9-10,12-13,15-16,18,20H,8,11,14,17H2,1-6H3,(H,28,32)/t20-/m1/s1.

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

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 538.11 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125047470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).