2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile

C13H16FN3O2S — CID 58877968

IUPAC2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile
SMILESCC1CN(S(=O)(=O)c2cc(F)ccc2C#N)CC(C)N1
InChIInChI=1S/C13H16FN3O2S/c1-9-7-17(8-10(2)16-9)20(18,19)13-5-12(14)4-3-11(13)6-15/h3-5,9-10,16H,7-8H2,1-2H3
InChIKeyBYOXPRCKPSQKPZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.07
Rot. Bonds2

About 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile

2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile (PubChem CID 58877968) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile
PubChem CID58877968
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile
SMILESCC1CN(S(=O)(=O)c2cc(F)ccc2C#N)CC(C)N1
InChIInChI=1S/C13H16FN3O2S/c1-9-7-17(8-10(2)16-9)20(18,19)13-5-12(14)4-3-11(13)6-15/h3-5,9-10,16H,7-8H2,1-2H3
InChIKeyBYOXPRCKPSQKPZ-UHFFFAOYSA-N
XLogP1.07
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile?
The IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile (CID 58877968) is 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile.
What is the SMILES notation for 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile?
The canonical SMILES for 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile is CC1CN(S(=O)(=O)c2cc(F)ccc2C#N)CC(C)N1.
What is the InChIKey of 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile?
The InChIKey is BYOXPRCKPSQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-9-7-17(8-10(2)16-9)20(18,19)13-5-12(14)4-3-11(13)6-15/h3-5,9-10,16H,7-8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile?
2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-fluorobenzonitrile is sourced from PubChem (CID 58877968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).