2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile

C21H25NO5S — CID 141138484

IUPAC2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile
SMILESC[C@@H](COC(C)(C)C)Oc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C21H25NO5S/c1-15(14-25-21(2,3)4)26-20-11-8-18(12-16(20)13-22)27-17-6-9-19(10-7-17)28(5,23)24/h6-12,15H,14H2,1-5H3/t15-/m0/s1
InChIKeySHNPXOPTMQHANA-HNNXBMFYSA-N
MW403.50 g/mol
LogP4.34
Rot. Bonds7

About 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile

2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile (PubChem CID 141138484) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile
PubChem CID141138484
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile
SMILESC[C@@H](COC(C)(C)C)Oc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C21H25NO5S/c1-15(14-25-21(2,3)4)26-20-11-8-18(12-16(20)13-22)27-17-6-9-19(10-7-17)28(5,23)24/h6-12,15H,14H2,1-5H3/t15-/m0/s1
InChIKeySHNPXOPTMQHANA-HNNXBMFYSA-N
XLogP4.34
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile with MolForge

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
2-methyl-6-(4-methylsulfonylphenoxy)pyridine-3-carbonitrile
CID 53416000
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile?
The IUPAC name of 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile (CID 141138484) is 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile.
What is the SMILES notation for 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile?
The canonical SMILES for 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile is C[C@@H](COC(C)(C)C)Oc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile?
The InChIKey is SHNPXOPTMQHANA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(14-25-21(2,3)4)26-20-11-8-18(12-16(20)13-22)27-17-6-9-19(10-7-17)28(5,23)24/h6-12,15H,14H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile?
2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile has a molecular weight of 403.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzonitrile is sourced from PubChem (CID 141138484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).