3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile

C15H19N3O2S — CID 2741455

IUPAC3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCN1CCN(c2ccccc2C=C(C#N)S(C)(=O)=O)CC1
InChIInChI=1S/C15H19N3O2S/c1-17-7-9-18(10-8-17)15-6-4-3-5-13(15)11-14(12-16)21(2,19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyPKFRFFFLDWTACI-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.35
Rot. Bonds3

About 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile

3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 2741455) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID2741455
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCN1CCN(c2ccccc2C=C(C#N)S(C)(=O)=O)CC1
InChIInChI=1S/C15H19N3O2S/c1-17-7-9-18(10-8-17)15-6-4-3-5-13(15)11-14(12-16)21(2,19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyPKFRFFFLDWTACI-UHFFFAOYSA-N
XLogP1.35
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
2-[2-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carbonitrile
CID 175106318
ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
CID 6926330
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517827
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 174711988
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 3653664
(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid
CID 21187011
N-[(2R)-1-[2-(4-methylpiperazin-1-yl)phenoxy]propan-2-yl]methanesulfonamide
CID 58817392
(1R)-1-[2-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939148

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile (CID 2741455) is 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile is CN1CCN(c2ccccc2C=C(C#N)S(C)(=O)=O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is PKFRFFFLDWTACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-17-7-9-18(10-8-17)15-6-4-3-5-13(15)11-14(12-16)21(2,19)20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile?
3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 305.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2741455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).