4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C30H35Cl2N3O4S — CID 133154128

About 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133154128) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133154128
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-22(2)33-30(37)28(20-23-12-6-4-7-13-23)35(21-25-26(31)16-10-17-27(25)32)29(36)18-11-19-34(3)40(38,39)24-14-8-5-9-15-24/h4-10,12-17,22,28H,11,18-21H2,1-3H3,(H,33,37)
• InChIKey: UYRVQGLEHUDAGA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133154128) is 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is UYRVQGLEHUDAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-22(2)33-30(37)28(20-23-12-6-4-7-13-23)35(21-25-26(31)16-10-17-27(25)32)29(36)18-11-19-34(3)40(38,39)24-14-8-5-9-15-24/h4-10,12-17,22,28H,11,18-21H2,1-3H3,(H,33,37).

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 604.60 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133154128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).