N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C30H36ClN3O4S — CID 133195393

About N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133195393) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133195393
• Molecular Formula: C30H36ClN3O4S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
• InChI: InChI=1S/C30H36ClN3O4S/c1-23(2)32-30(36)28(21-24-11-6-4-7-12-24)33(22-25-13-8-5-9-14-25)29(35)15-10-20-34(39(3,37)38)27-18-16-26(31)17-19-27/h4-9,11-14,16-19,23,28H,10,15,20-22H2,1-3H3,(H,32,36)
• InChIKey: NPTRGMUUVHTFQF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133195393) is N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.

What is the InChIKey of N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is NPTRGMUUVHTFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-23(2)32-30(36)28(21-24-11-6-4-7-12-24)33(22-25-13-8-5-9-14-25)29(35)15-10-20-34(39(3,37)38)27-18-16-26(31)17-19-27/h4-9,11-14,16-19,23,28H,10,15,20-22H2,1-3H3,(H,32,36).

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

N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 570.16 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133195393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).