N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide

C32H39BrClN3O4S — CID 133193152

About N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133193152) has the molecular formula C32H39BrClN3O4S and a molecular weight of 677.11 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133193152
• Molecular Formula: C32H39BrClN3O4S
• Molecular Weight: 677.11 g/mol
• Exact Mass: 675.15
• IUPAC Name: N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H39BrClN3O4S/c1-23-27(34)13-9-14-28(23)37(42(5,40)41)20-10-15-30(38)36(22-25-16-18-26(33)19-17-25)29(31(39)35-32(2,3)4)21-24-11-7-6-8-12-24/h6-9,11-14,16-19,29H,10,15,20-22H2,1-5H3,(H,35,39)
• InChIKey: UAXWKUASHVTJFD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.11
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide (CID 133193152) is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide is Cc1c(Cl)cccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?

The InChIKey is UAXWKUASHVTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrClN3O4S/c1-23-27(34)13-9-14-28(23)37(42(5,40)41)20-10-15-30(38)36(22-25-16-18-26(33)19-17-25)29(31(39)35-32(2,3)4)21-24-11-7-6-8-12-24/h6-9,11-14,16-19,29H,10,15,20-22H2,1-5H3,(H,35,39).

What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 677.11 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133193152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).