N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C23H23N5O6S2 — CID 17318331

About N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17318331) has the molecular formula C23H23N5O6S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17318331
• Molecular Formula: C23H23N5O6S2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.11
• IUPAC Name: N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
• InChI: InChI=1S/C23H23N5O6S2/c1-36(32,33)27-14-12-26(13-15-27)17-8-6-16(7-9-17)24-23(35)25-22(29)21-11-10-20(34-21)18-4-2-3-5-19(18)28(30)31/h2-11H,12-15H2,1H3,(H2,24,25,29,35)
• InChIKey: NZVVATVQZQJWAL-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 138.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17318331) is N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1.

What is the InChIKey of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is NZVVATVQZQJWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S2/c1-36(32,33)27-14-12-26(13-15-27)17-8-6-16(7-9-17)24-23(35)25-22(29)21-11-10-20(34-21)18-4-2-3-5-19(18)28(30)31/h2-11H,12-15H2,1H3,(H2,24,25,29,35).

What are the key properties of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17318331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).