3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile

C15H19N3O3S — CID 110818216

IUPAC3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C15H19N3O3S/c1-2-10-22(20,21)18-8-6-17(7-9-18)15(19)14-5-3-4-13(11-14)12-16/h3-5,11H,2,6-10H2,1H3
InChIKeyAYEZBZZVYRUTBF-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.06
Rot. Bonds4

About 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile

3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile (PubChem CID 110818216) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
PubChem CID110818216
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C15H19N3O3S/c1-2-10-22(20,21)18-8-6-17(7-9-18)15(19)14-5-3-4-13(11-14)12-16/h3-5,11H,2,6-10H2,1H3
InChIKeyAYEZBZZVYRUTBF-UHFFFAOYSA-N
XLogP1.06
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 103754452

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile (CID 110818216) is 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile is CCCS(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is AYEZBZZVYRUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-10-22(20,21)18-8-6-17(7-9-18)15(19)14-5-3-4-13(11-14)12-16/h3-5,11H,2,6-10H2,1H3.
What are the key properties of 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile?
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 321.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 110818216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).