2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile

C15H16FN5O2S — CID 128992465

IUPAC2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)CC1c1ncc[nH]1
InChIInChI=1S/C15H16FN5O2S/c1-20-7-8-21(10-13(20)15-18-5-6-19-15)24(22,23)14-4-2-3-12(16)11(14)9-17/h2-6,13H,7-8,10H2,1H3,(H,18,19)
InChIKeyDDRQKXSJCMFSPF-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.10
Rot. Bonds3

About 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile

2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 128992465) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID128992465
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC Name2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)CC1c1ncc[nH]1
InChIInChI=1S/C15H16FN5O2S/c1-20-7-8-21(10-13(20)15-18-5-6-19-15)24(22,23)14-4-2-3-12(16)11(14)9-17/h2-6,13H,7-8,10H2,1H3,(H,18,19)
InChIKeyDDRQKXSJCMFSPF-UHFFFAOYSA-N
XLogP1.10
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 129334015
(2S)-4-(2-bromophenyl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129330517
4-(2-bromophenyl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 128996748
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 129333818
(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129329507
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-(3,4,5-trifluorophenyl)sulfonylpiperazine
CID 129339222
4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129004975
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-thiophen-2-ylsulfonylpiperazine
CID 129334414
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 129338621
4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129001116

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 128992465) is 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile is CN1CCN(S(=O)(=O)c2cccc(F)c2C#N)CC1c1ncc[nH]1.
What is the InChIKey of 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is DDRQKXSJCMFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2S/c1-20-7-8-21(10-13(20)15-18-5-6-19-15)24(22,23)14-4-2-3-12(16)11(14)9-17/h2-6,13H,7-8,10H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile?
2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 349.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128992465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).