1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile

C15H17N3O2S — CID 103990260

IUPAC1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H17N3O2S/c1-15(12-17)6-8-18(9-7-15)21(19,20)11-14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChIKeyMPDWGSXXBBTCNP-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.01
Rot. Bonds3

About 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile

1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 103990260) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
PubChem CID103990260
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H17N3O2S/c1-15(12-17)6-8-18(9-7-15)21(19,20)11-14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3
InChIKeyMPDWGSXXBBTCNP-UHFFFAOYSA-N
XLogP2.01
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990296
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile (CID 103990260) is 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(S(=O)(=O)Cc2ccccc2C#N)CC1.
What is the InChIKey of 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is MPDWGSXXBBTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(12-17)6-8-18(9-7-15)21(19,20)11-14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3.
What are the key properties of 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile?
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103990260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).