N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C32H40BrN3O5S — CID 133173189

About N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133173189) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133173189
• Molecular Formula: C32H40BrN3O5S
• Molecular Weight: 658.66 g/mol
• Exact Mass: 657.19
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1cccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C32H40BrN3O5S/c1-24(2)22-34-32(38)30(20-25-11-6-5-7-12-25)35(23-26-13-8-14-27(33)19-26)31(37)17-10-18-36(42(4,39)40)28-15-9-16-29(21-28)41-3/h5-9,11-16,19,21,24,30H,10,17-18,20,22-23H2,1-4H3,(H,34,38)
• InChIKey: XGMXYDIMVBYJFK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133173189) is N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1cccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1.

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

The InChIKey is XGMXYDIMVBYJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-24(2)22-34-32(38)30(20-25-11-6-5-7-12-25)35(23-26-13-8-14-27(33)19-26)31(37)17-10-18-36(42(4,39)40)28-15-9-16-29(21-28)41-3/h5-9,11-16,19,21,24,30H,10,17-18,20,22-23H2,1-4H3,(H,34,38).

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

N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 658.66 g/mol, XLogP of 5.42, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133173189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).