5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide

C12H17FN4O2S — CID 63668491

IUPAC5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H17FN4O2S/c1-20(18,19)17-6-4-16(5-7-17)11-3-2-9(13)8-10(11)12(14)15/h2-3,8H,4-7H2,1H3,(H3,14,15)
InChIKeyDSMCKGDCTDNDMI-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.19
Rot. Bonds3

About 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide

5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 63668491) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
PubChem CID63668491
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC Name5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H17FN4O2S/c1-20(18,19)17-6-4-16(5-7-17)11-3-2-9(13)8-10(11)12(14)15/h2-3,8H,4-7H2,1H3,(H3,14,15)
InChIKeyDSMCKGDCTDNDMI-UHFFFAOYSA-N
XLogP0.19
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 63667633
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 63667982
4-fluoro-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992588
2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboximidamide
CID 62993614
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
5-fluoro-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarboximidamide
CID 63776757
2-(3-ethoxypiperidin-1-yl)-5-fluorobenzenecarboximidamide
CID 63668655
2-(2,3-dihydroindol-1-yl)-5-fluorobenzenecarboximidamide
CID 55234312
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide (CID 63668491) is 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is DSMCKGDCTDNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2S/c1-20(18,19)17-6-4-16(5-7-17)11-3-2-9(13)8-10(11)12(14)15/h2-3,8H,4-7H2,1H3,(H3,14,15).
What are the key properties of 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 300.36 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 63668491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).