N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide

C27H32FN5O4S — CID 43957212

About N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 43957212) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
• PubChem CID: 43957212
• Molecular Formula: C27H32FN5O4S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H32FN5O4S/c1-20-4-9-25(33(34)35)18-27(20)38(36,37)29-19-26(21-5-10-23(11-6-21)30(2)3)32-16-14-31(15-17-32)24-12-7-22(28)8-13-24/h4-13,18,26,29H,14-17,19H2,1-3H3
• InChIKey: RVNHPSVNKIAZBC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 43957212) is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?

The InChIKey is RVNHPSVNKIAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-20-4-9-25(33(34)35)18-27(20)38(36,37)29-19-26(21-5-10-23(11-6-21)30(2)3)32-16-14-31(15-17-32)24-12-7-22(28)8-13-24/h4-13,18,26,29H,14-17,19H2,1-3H3.

What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide?

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 541.65 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43957212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).