4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile

C17H17ClN2O2S — CID 95771010

IUPAC4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile
SMILESC[S@@](=O)Cc1ccc(Cl)c(NCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17ClN2O2S/c1-23(21)12-14-4-7-16(18)17(10-14)20-8-9-22-15-5-2-13(11-19)3-6-15/h2-7,10,20H,8-9,12H2,1H3/t23-/m1/s1
InChIKeyHBCDHPHHCPVLMW-HSZRJFAPSA-N
MW348.86 g/mol
LogP3.58
Rot. Bonds7

About 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile

4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile (PubChem CID 95771010) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile
PubChem CID95771010
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile
SMILESC[S@@](=O)Cc1ccc(Cl)c(NCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17ClN2O2S/c1-23(21)12-14-4-7-16(18)17(10-14)20-8-9-22-15-5-2-13(11-19)3-6-15/h2-7,10,20H,8-9,12H2,1H3/t23-/m1/s1
InChIKeyHBCDHPHHCPVLMW-HSZRJFAPSA-N
XLogP3.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline
CID 54797646
4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
CID 52702907
4-[2-(2-methoxy-5-methylanilino)ethoxy]benzonitrile
CID 51248463
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
CID 43213511
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-(2-anilinoethoxy)benzonitrile
CID 134030846
2-chloro-5-[3-(4-cyanophenoxy)propylamino]-N,N-diethylbenzenesulfonamide
CID 52702916
3-[2-(4-cyanophenoxy)ethylamino]-4-methoxybenzamide
CID 56789679
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile (CID 95771010) is 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile is C[S@@](=O)Cc1ccc(Cl)c(NCCOc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile?
The InChIKey is HBCDHPHHCPVLMW-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-23(21)12-14-4-7-16(18)17(10-14)20-8-9-22-15-5-2-13(11-19)3-6-15/h2-7,10,20H,8-9,12H2,1H3/t23-/m1/s1.
What are the key properties of 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile?
4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile has a molecular weight of 348.86 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-[[(R)-methylsulfinyl]methyl]anilino]ethoxy]benzonitrile is sourced from PubChem (CID 95771010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).