3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide

C18H22FN3O2S — CID 2738596

IUPAC3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-21-9-11-22(12-10-21)17-7-5-15(6-8-17)14-20-25(23,24)18-4-2-3-16(19)13-18/h2-8,13,20H,9-12,14H2,1H3
InChIKeyIKZAUHGPXSRQRY-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.06
Rot. Bonds5

About 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide

3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 2738596) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID2738596
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-21-9-11-22(12-10-21)17-7-5-15(6-8-17)14-20-25(23,24)18-4-2-3-16(19)13-18/h2-8,13,20H,9-12,14H2,1H3
InChIKeyIKZAUHGPXSRQRY-UHFFFAOYSA-N
XLogP2.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (CID 2738596) is 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is CN1CCN(c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is IKZAUHGPXSRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-21-9-11-22(12-10-21)17-7-5-15(6-8-17)14-20-25(23,24)18-4-2-3-16(19)13-18/h2-8,13,20H,9-12,14H2,1H3.
What are the key properties of 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 363.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2738596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).