5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline

C27H32N4O4S — CID 40938968

About 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline (PubChem CID 40938968) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline.

Molecular Properties

• Compound Name: 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
• PubChem CID: 40938968
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
• SMILES: Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)CCc4ccccc4)c3)CC2)cc1
• InChI: InChI=1S/C27H32N4O4S/c1-21-8-13-25(14-9-21)36(34,35)30-18-16-29(17-19-30)24-12-15-27(31(32)33)26(20-24)28-22(2)10-11-23-6-4-3-5-7-23/h3-9,12-15,20,22,28H,10-11,16-19H2,1-2H3/t22-/m1/s1
• InChIKey: PMYKUTWCASUAMF-JOCHJYFZSA-N
• XLogP: 4.85
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline?

The IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline (CID 40938968) is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline.

What is the SMILES notation for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline?

The canonical SMILES for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)CCc4ccccc4)c3)CC2)cc1.

What is the InChIKey of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline?

The InChIKey is PMYKUTWCASUAMF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-21-8-13-25(14-9-21)36(34,35)30-18-16-29(17-19-30)24-12-15-27(31(32)33)26(20-24)28-22(2)10-11-23-6-4-3-5-7-23/h3-9,12-15,20,22,28H,10-11,16-19H2,1-2H3/t22-/m1/s1.

What are the key properties of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline?

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline has a molecular weight of 508.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline is sourced from PubChem (CID 40938968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).