N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C17H19FN4O4S — CID 7963347

IUPACN-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H19FN4O4S/c1-20-8-10-21(11-9-20)27(25,26)15-6-7-16(17(12-15)22(23)24)19-14-4-2-13(18)3-5-14/h2-7,12,19H,8-11H2,1H3
InChIKeyXXEHLPFTASQJGV-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.41
Rot. Bonds5

About N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 7963347) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID7963347
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC NameN-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H19FN4O4S/c1-20-8-10-21(11-9-20)27(25,26)15-6-7-16(17(12-15)22(23)24)19-14-4-2-13(18)3-5-14/h2-7,12,19H,8-11H2,1H3
InChIKeyXXEHLPFTASQJGV-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 7963347) is N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CN1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is XXEHLPFTASQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-20-8-10-21(11-9-20)27(25,26)15-6-7-16(17(12-15)22(23)24)19-14-4-2-13(18)3-5-14/h2-7,12,19H,8-11H2,1H3.
What are the key properties of N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 394.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 7963347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).