3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile

C16H18N2O2S2 — CID 84590117

IUPAC3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile
SMILESCc1ccsc1CN(C)CCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H18N2O2S2/c1-13-6-8-21-16(13)12-18(2)7-9-22(19,20)15-5-3-4-14(10-15)11-17/h3-6,8,10H,7,9,12H2,1-2H3
InChIKeyMXQHTRXSXVQQGT-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.83
Rot. Bonds6

About 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile

3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile (PubChem CID 84590117) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile
PubChem CID84590117
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile
SMILESCc1ccsc1CN(C)CCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H18N2O2S2/c1-13-6-8-21-16(13)12-18(2)7-9-22(19,20)15-5-3-4-14(10-15)11-17/h3-6,8,10H,7,9,12H2,1-2H3
InChIKeyMXQHTRXSXVQQGT-UHFFFAOYSA-N
XLogP2.83
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
CID 115764563
N,N-dimethyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propane-1-sulfonamide
CID 135108529
N,N-dimethyl-4-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethoxy]benzenesulfonamide
CID 51281628
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 102676606
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 109394834

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile (CID 84590117) is 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile is Cc1ccsc1CN(C)CCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile?
The InChIKey is MXQHTRXSXVQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-13-6-8-21-16(13)12-18(2)7-9-22(19,20)15-5-3-4-14(10-15)11-17/h3-6,8,10H,7,9,12H2,1-2H3.
What are the key properties of 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile?
3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile has a molecular weight of 334.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 84590117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).