1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine

C21H26FN5O4S — CID 2915449

IUPAC1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H26FN5O4S/c1-23-7-9-24(10-8-23)19-16-20(21(27(28)29)15-18(19)22)25-11-13-26(14-12-25)32(30,31)17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
InChIKeyJHNKVULQKYEILO-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.00
Rot. Bonds5

About 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine

1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine (PubChem CID 2915449) has the molecular formula C21H26FN5O4S and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine
PubChem CID2915449
Molecular FormulaC21H26FN5O4S
Molecular Weight463.54 g/mol
Exact Mass463.17
IUPAC Name1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H26FN5O4S/c1-23-7-9-24(10-8-23)19-16-20(21(27(28)29)15-18(19)22)25-11-13-26(14-12-25)32(30,31)17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
InChIKeyJHNKVULQKYEILO-UHFFFAOYSA-N
XLogP2.00
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine with MolForge

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

Launch Full Analysis

Related Compounds

4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-Isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 49864689
1-(Benzenesulfonyl)-4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine
CID 2885277
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-(phenylsulfonyl)piperazine
CID 2885631
2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2906636
N-[2-(4-morpholinyl)ethyl]-2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]aniline
CID 2919661
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
1-Methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
CID 5019668
1-(Benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
CID 5240172
N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7963347

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine (CID 2915449) is 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine is CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine?
The InChIKey is JHNKVULQKYEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4S/c1-23-7-9-24(10-8-23)19-16-20(21(27(28)29)15-18(19)22)25-11-13-26(14-12-25)32(30,31)17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3.
What are the key properties of 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine?
1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine has a molecular weight of 463.54 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 2915449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).