4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide

C17H19FN4O4S — CID 127052958

IUPAC4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN4O4S/c1-20-8-10-21(11-9-20)17-7-4-14(22(23)24)12-16(17)19-27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3
InChIKeyPFLZCYDMTGTKRJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.29
Rot. Bonds5

About 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide

4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide (PubChem CID 127052958) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide
PubChem CID127052958
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN4O4S/c1-20-8-10-21(11-9-20)17-7-4-14(22(23)24)12-16(17)19-27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3
InChIKeyPFLZCYDMTGTKRJ-UHFFFAOYSA-N
XLogP2.29
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide (CID 127052958) is 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide is CN1CCN(c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide?
The InChIKey is PFLZCYDMTGTKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-20-8-10-21(11-9-20)17-7-4-14(22(23)24)12-16(17)19-27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3.
What are the key properties of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide?
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide has a molecular weight of 394.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide is sourced from PubChem (CID 127052958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).