1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine

C16H22FN4O3S+ — CID 150450036

IUPAC1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine
SMILESCOc1cc(F)ccc1N1CCN(S(=O)(=O)n2cc[n+](C)c2C)CC1
InChIInChI=1S/C16H22FN4O3S/c1-13-18(2)6-11-21(13)25(22,23)20-9-7-19(8-10-20)15-5-4-14(17)12-16(15)24-3/h4-6,11-12H,7-10H2,1-3H3/q+1
InChIKeyHNOZRBCLRFTMIZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.68
Rot. Bonds4

About 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine

1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine (PubChem CID 150450036) has the molecular formula C16H22FN4O3S+ and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine
PubChem CID150450036
Molecular FormulaC16H22FN4O3S+
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine
SMILESCOc1cc(F)ccc1N1CCN(S(=O)(=O)n2cc[n+](C)c2C)CC1
InChIInChI=1S/C16H22FN4O3S/c1-13-18(2)6-11-21(13)25(22,23)20-9-7-19(8-10-20)15-5-4-14(17)12-16(15)24-3/h4-6,11-12H,7-10H2,1-3H3/q+1
InChIKeyHNOZRBCLRFTMIZ-UHFFFAOYSA-N
XLogP0.68
TPSA58.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 86959908
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
1-(2,4-difluorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113079942
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
4-(4-fluoro-2-methoxyphenyl)morpholine-2,6-dione
CID 63789775
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
1-[(2,4-difluorophenyl)methylsulfonyl]-4-(2-methoxyphenyl)piperazine
CID 71905539
1-(4-fluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine
CID 133315766
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888900
[(1S,3S)-3-aminocyclopentyl]-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 124686187
(1-aminocyclopentyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 119888907

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine?
The IUPAC name of 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine (CID 150450036) is 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine?
The canonical SMILES for 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine is COc1cc(F)ccc1N1CCN(S(=O)(=O)n2cc[n+](C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine?
The InChIKey is HNOZRBCLRFTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN4O3S/c1-13-18(2)6-11-21(13)25(22,23)20-9-7-19(8-10-20)15-5-4-14(17)12-16(15)24-3/h4-6,11-12H,7-10H2,1-3H3/q+1.
What are the key properties of 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine?
1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine has a molecular weight of 369.44 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine is sourced from PubChem (CID 150450036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).