5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile

C16H22FN3O3S — CID 98852426

IUPAC5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@H](C)O
InChIInChI=1S/C16H22FN3O3S/c1-3-14-11-20(7-6-19(14)10-12(2)21)24(22,23)15-4-5-16(17)13(8-15)9-18/h4-5,8,12,14,21H,3,6-7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyTUWACNRVRFQSEM-GXTWGEPZSA-N
MW355.44 g/mol
LogP1.16
Rot. Bonds5

About 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile

5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile (PubChem CID 98852426) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
PubChem CID98852426
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@H](C)O
InChIInChI=1S/C16H22FN3O3S/c1-3-14-11-20(7-6-19(14)10-12(2)21)24(22,23)15-4-5-16(17)13(8-15)9-18/h4-5,8,12,14,21H,3,6-7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyTUWACNRVRFQSEM-GXTWGEPZSA-N
XLogP1.16
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 103441561
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
CID 63262428
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990292
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 124868275
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile?
The IUPAC name of 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile (CID 98852426) is 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile is CC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C#N)c2)CCN1C[C@H](C)O.
What is the InChIKey of 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile?
The InChIKey is TUWACNRVRFQSEM-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-3-14-11-20(7-6-19(14)10-12(2)21)24(22,23)15-4-5-16(17)13(8-15)9-18/h4-5,8,12,14,21H,3,6-7,10-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile?
5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile has a molecular weight of 355.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 98852426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).