N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H38BrN3O4S — CID 125085503

About N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125085503) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 125085503
• Molecular Formula: C27H38BrN3O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H38BrN3O4S/c1-6-22-11-15-25(16-12-22)31(36(5,34)35)17-7-8-26(32)30(19-23-9-13-24(28)14-10-23)21(4)27(33)29-18-20(2)3/h9-16,20-21H,6-8,17-19H2,1-5H3,(H,29,33)/t21-/m1/s1
• InChIKey: OUXUSIHYJKDQKU-OAQYLSRUSA-N
• XLogP: 4.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125085503) is N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is OUXUSIHYJKDQKU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c1-6-22-11-15-25(16-12-22)31(36(5,34)35)17-7-8-26(32)30(19-23-9-13-24(28)14-10-23)21(4)27(33)29-18-20(2)3/h9-16,20-21H,6-8,17-19H2,1-5H3,(H,29,33)/t21-/m1/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 580.59 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125085503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).