2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile

C16H18FN5O2S — CID 129334015

IUPAC2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
SMILESCCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H18FN5O2S/c1-2-21-8-9-22(11-14(21)16-19-6-7-20-16)25(23,24)15-5-3-4-13(17)12(15)10-18/h3-7,14H,2,8-9,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNCLUPWMXLWAIAB-AWEZNQCLSA-N
MW363.42 g/mol
LogP1.49
Rot. Bonds4

About 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile

2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile (PubChem CID 129334015) has the molecular formula C16H18FN5O2S and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
PubChem CID129334015
Molecular FormulaC16H18FN5O2S
Molecular Weight363.42 g/mol
Exact Mass363.12
IUPAC Name2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
SMILESCCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H18FN5O2S/c1-2-21-8-9-22(11-14(21)16-19-6-7-20-16)25(23,24)15-5-3-4-13(17)12(15)10-18/h3-7,14H,2,8-9,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNCLUPWMXLWAIAB-AWEZNQCLSA-N
XLogP1.49
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 128992465
2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 128997381
(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine
CID 129341120
5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129329285
(2R)-4-[(6-ethoxy-3-pyridinyl)sulfonyl]-1-ethyl-2-(1H-imidazol-2-yl)piperazine
CID 129333564
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
(2,3-difluorophenyl)-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]methanone
CID 129332514
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile
CID 167933607
(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
(2S)-1-ethyl-2-(1H-imidazol-2-yl)-4-(oxan-4-ylmethylsulfonyl)piperazine
CID 129340949

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile?
The IUPAC name of 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile (CID 129334015) is 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile is CCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H]1c1ncc[nH]1.
What is the InChIKey of 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile?
The InChIKey is NCLUPWMXLWAIAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN5O2S/c1-2-21-8-9-22(11-14(21)16-19-6-7-20-16)25(23,24)15-5-3-4-13(17)12(15)10-18/h3-7,14H,2,8-9,11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile?
2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile has a molecular weight of 363.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile is sourced from PubChem (CID 129334015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).