2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile

C15H21N3O2S — CID 63620460

IUPAC2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCCC1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1C
InChIInChI=1S/C15H21N3O2S/c1-3-15-11-18(9-8-17(15)2)21(19,20)12-14-7-5-4-6-13(14)10-16/h4-7,15H,3,8-9,11-12H2,1-2H3
InChIKeyWSWBQGPKHQFPIN-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.41
Rot. Bonds4

About 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile

2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 63620460) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID63620460
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
SMILESCCC1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1C
InChIInChI=1S/C15H21N3O2S/c1-3-15-11-18(9-8-17(15)2)21(19,20)12-14-7-5-4-6-13(14)10-16/h4-7,15H,3,8-9,11-12H2,1-2H3
InChIKeyWSWBQGPKHQFPIN-UHFFFAOYSA-N
XLogP1.41
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 43079033
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile (CID 63620460) is 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile is CCC1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1C.
What is the InChIKey of 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is WSWBQGPKHQFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-15-11-18(9-8-17(15)2)21(19,20)12-14-7-5-4-6-13(14)10-16/h4-7,15H,3,8-9,11-12H2,1-2H3.
What are the key properties of 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile?
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63620460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).