N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

C26H36BrN3O5S — CID 132632386

About N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132632386) has the molecular formula C26H36BrN3O5S and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132632386
• Molecular Formula: C26H36BrN3O5S
• Molecular Weight: 582.56 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C26H36BrN3O5S/c1-5-17-28-26(32)20(3)29(19-21-9-11-22(27)12-10-21)25(31)8-7-18-30(36(4,33)34)23-13-15-24(16-14-23)35-6-2/h9-16,20H,5-8,17-19H2,1-4H3,(H,28,32)
• InChIKey: HNMCIUDDYKDAPG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132632386) is N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is HNMCIUDDYKDAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O5S/c1-5-17-28-26(32)20(3)29(19-21-9-11-22(27)12-10-21)25(31)8-7-18-30(36(4,33)34)23-13-15-24(16-14-23)35-6-2/h9-16,20H,5-8,17-19H2,1-4H3,(H,28,32).

What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 582.56 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132632386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).