3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile

C13H17N3O2S — CID 63873096

IUPAC3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2cccc(C#N)c2)CC(C)N1
InChIInChI=1S/C13H17N3O2S/c1-10-8-16(9-11(2)15-10)19(17,18)13-5-3-4-12(6-13)7-14/h3-6,10-11,15H,8-9H2,1-2H3
InChIKeyRQVGFDYSOYPFRD-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.93
Rot. Bonds2

About 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile

3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 63873096) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID63873096
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2cccc(C#N)c2)CC(C)N1
InChIInChI=1S/C13H17N3O2S/c1-10-8-16(9-11(2)15-10)19(17,18)13-5-3-4-12(6-13)7-14/h3-6,10-11,15H,8-9H2,1-2H3
InChIKeyRQVGFDYSOYPFRD-UHFFFAOYSA-N
XLogP0.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[3-[methoxy(methyl)amino]azetidin-1-yl]sulfonylbenzonitrile
CID 136571217
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
CID 102681210
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile (CID 63873096) is 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2cccc(C#N)c2)CC(C)N1.
What is the InChIKey of 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is RQVGFDYSOYPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-8-16(9-11(2)15-10)19(17,18)13-5-3-4-12(6-13)7-14/h3-6,10-11,15H,8-9H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 279.37 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 63873096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).