4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile

C17H14N2O3S — CID 143369485

IUPAC4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(=O)C3)cc2)cc1
InChIInChI=1S/C17H14N2O3S/c18-11-13-1-3-14(4-2-13)15-5-7-17(8-6-15)23(21,22)19-10-9-16(20)12-19/h1-8H,9-10,12H2
InChIKeyUFJUOEPTBKVAFX-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.19
Rot. Bonds3

About 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile

4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile (PubChem CID 143369485) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
PubChem CID143369485
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(=O)C3)cc2)cc1
InChIInChI=1S/C17H14N2O3S/c18-11-13-1-3-14(4-2-13)15-5-7-17(8-6-15)23(21,22)19-10-9-16(20)12-19/h1-8H,9-10,12H2
InChIKeyUFJUOEPTBKVAFX-UHFFFAOYSA-N
XLogP2.19
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)benzonitrile
CID 121170823
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-(3-oxopyrrolidin-1-yl)benzonitrile
CID 55265477
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile
CID 97412488
4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
CID 97125888
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile (CID 143369485) is 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile is N#Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(=O)C3)cc2)cc1.
What is the InChIKey of 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
The InChIKey is UFJUOEPTBKVAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-11-13-1-3-14(4-2-13)15-5-7-17(8-6-15)23(21,22)19-10-9-16(20)12-19/h1-8H,9-10,12H2.
What are the key properties of 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile?
4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile is sourced from PubChem (CID 143369485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).