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

C32H40BrN3O4S — CID 133257509

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

N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133257509) has the molecular formula C32H40BrN3O4S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133257509
• Molecular Formula: C32H40BrN3O4S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C32H40BrN3O4S/c1-23(2)34-32(38)30(21-26-11-7-6-8-12-26)35(22-27-13-9-14-28(33)20-27)31(37)15-10-18-36(41(5,39)40)29-19-24(3)16-17-25(29)4/h6-9,11-14,16-17,19-20,23,30H,10,15,18,21-22H2,1-5H3,(H,34,38)
• InChIKey: UEGHSCCZCSABQF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133257509) is N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1.

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

The InChIKey is UEGHSCCZCSABQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O4S/c1-23(2)34-32(38)30(21-26-11-7-6-8-12-26)35(22-27-13-9-14-28(33)20-27)31(37)15-10-18-36(41(5,39)40)29-19-24(3)16-17-25(29)4/h6-9,11-14,16-17,19-20,23,30H,10,15,18,21-22H2,1-5H3,(H,34,38).

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

N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 642.66 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133257509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).