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

C13H17N3O2S — CID 104976491

IUPAC2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@H]1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1
InChIInChI=1S/C13H17N3O2S/c1-11-9-16(7-6-15-11)19(17,18)10-13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3/t11-/m0/s1
InChIKeyZWKRHHKJXWVKGX-NSHDSACASA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds3

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

2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 104976491) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID104976491
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@H]1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1
InChIInChI=1S/C13H17N3O2S/c1-11-9-16(7-6-15-11)19(17,18)10-13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3/t11-/m0/s1
InChIKeyZWKRHHKJXWVKGX-NSHDSACASA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
8-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]quinoline
CID 124695192
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile (CID 104976491) is 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile is C[C@H]1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1.
What is the InChIKey of 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is ZWKRHHKJXWVKGX-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-11-9-16(7-6-15-11)19(17,18)10-13-5-3-2-4-12(13)8-14/h2-5,11,15H,6-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile?
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 104976491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).