4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile

C18H17FN2O2S — CID 143369554

IUPAC4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)c(F)c2)C1
InChIInChI=1S/C18H17FN2O2S/c1-13-8-9-21(12-13)24(22,23)16-6-7-17(18(19)10-16)15-4-2-14(11-20)3-5-15/h2-7,10,13H,8-9,12H2,1H3
InChIKeyVBSJUVJEWHQHQK-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.39
Rot. Bonds3

About 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile

4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile (PubChem CID 143369554) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile
PubChem CID143369554
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)c(F)c2)C1
InChIInChI=1S/C18H17FN2O2S/c1-13-8-9-21(12-13)24(22,23)16-6-7-17(18(19)10-16)15-4-2-14(11-20)3-5-15/h2-7,10,13H,8-9,12H2,1H3
InChIKeyVBSJUVJEWHQHQK-UHFFFAOYSA-N
XLogP3.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile (CID 143369554) is 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile is CC1CCN(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)c(F)c2)C1.
What is the InChIKey of 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
The InChIKey is VBSJUVJEWHQHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-13-8-9-21(12-13)24(22,23)16-6-7-17(18(19)10-16)15-4-2-14(11-20)3-5-15/h2-7,10,13H,8-9,12H2,1H3.
What are the key properties of 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile has a molecular weight of 344.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile is sourced from PubChem (CID 143369554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).