3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile

C17H20N4O3S — CID 129399974

IUPAC3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile
SMILESCCn1cc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1
InChIInChI=1S/C17H20N4O3S/c1-2-20-11-16(10-19-20)17-12-21(6-7-24-17)25(22,23)13-15-5-3-4-14(8-15)9-18/h3-5,8,10-11,17H,2,6-7,12-13H2,1H3/t17-/m0/s1
InChIKeyTWDQHHXMJQYILI-KRWDZBQOSA-N
MW360.44 g/mol
LogP1.68
Rot. Bonds5

About 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile

3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile (PubChem CID 129399974) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile
PubChem CID129399974
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile
SMILESCCn1cc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1
InChIInChI=1S/C17H20N4O3S/c1-2-20-11-16(10-19-20)17-12-21(6-7-24-17)25(22,23)13-15-5-3-4-14(8-15)9-18/h3-5,8,10-11,17H,2,6-7,12-13H2,1H3/t17-/m0/s1
InChIKeyTWDQHHXMJQYILI-KRWDZBQOSA-N
XLogP1.68
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile (CID 129399974) is 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile is CCn1cc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1.
What is the InChIKey of 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
The InChIKey is TWDQHHXMJQYILI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-20-11-16(10-19-20)17-12-21(6-7-24-17)25(22,23)13-15-5-3-4-14(8-15)9-18/h3-5,8,10-11,17H,2,6-7,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile?
3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile has a molecular weight of 360.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 129399974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).