(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

C16H24N3O2S+ — CID 8694176

IUPAC(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](C[C@H](C)C#N)CC2)c1
InChIInChI=1S/C16H23N3O2S/c1-13-4-5-15(3)16(10-13)22(20,21)19-8-6-18(7-9-19)12-14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3/p+1/t14-/m1/s1
InChIKeyKXVGZOSILMUCIL-CQSZACIVSA-O
MW322.45 g/mol
LogP0.35
Rot. Bonds4

About (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (PubChem CID 8694176) has the molecular formula C16H24N3O2S+ and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
PubChem CID8694176
Molecular FormulaC16H24N3O2S+
Molecular Weight322.45 g/mol
Exact Mass322.16
IUPAC Name(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](C[C@H](C)C#N)CC2)c1
InChIInChI=1S/C16H23N3O2S/c1-13-4-5-15(3)16(10-13)22(20,21)19-8-6-18(7-9-19)12-14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3/p+1/t14-/m1/s1
InChIKeyKXVGZOSILMUCIL-CQSZACIVSA-O
XLogP0.35
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
(2R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688920
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8744360
(2R)-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
CID 9037123
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
CID 8694162

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (CID 8694176) is (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](C[C@H](C)C#N)CC2)c1.
What is the InChIKey of (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The InChIKey is KXVGZOSILMUCIL-CQSZACIVSA-O. The full InChI is InChI=1S/C16H23N3O2S/c1-13-4-5-15(3)16(10-13)22(20,21)19-8-6-18(7-9-19)12-14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile has a molecular weight of 322.45 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8694176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).