4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile

C12H15N3O2S — CID 67348810

IUPAC4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1
InChIInChI=1S/C12H15N3O2S/c1-10-9-15(7-6-14-10)18(16,17)12-4-2-11(8-13)3-5-12/h2-5,10,14H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyNLHUCAPVTQXSCZ-JTQLQIEISA-N
MW265.34 g/mol
LogP0.54
Rot. Bonds2

About 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile

4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 67348810) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID67348810
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1
InChIInChI=1S/C12H15N3O2S/c1-10-9-15(7-6-14-10)18(16,17)12-4-2-11(8-13)3-5-12/h2-5,10,14H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyNLHUCAPVTQXSCZ-JTQLQIEISA-N
XLogP0.54
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417
1-(4-ethylphenyl)sulfonyl-3-methylpiperazine
CID 65449390
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
4-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine;hydrochloride
CID 119981794
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
N-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 22273336
(3R)-3-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 104975048
N,N-dimethyl-4-(3-methylpiperazin-1-yl)sulfonylbenzamide
CID 120710435
2-(3-methylpiperazin-1-yl)sulfonylpyridine-4-carbonitrile;hydrochloride
CID 71639453

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 67348810) is 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile is C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1.
What is the InChIKey of 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NLHUCAPVTQXSCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-10-9-15(7-6-14-10)18(16,17)12-4-2-11(8-13)3-5-12/h2-5,10,14H,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile?
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 67348810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).