1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile

C13H15NO3S — CID 117032338

IUPAC1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile
SMILESCOc1ccc(S(=O)(=O)C2(C#N)CCC2)c(C)c1
InChIInChI=1S/C13H15NO3S/c1-10-8-11(17-2)4-5-12(10)18(15,16)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNFQNWCDWQIEGIJ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.22
Rot. Bonds3

About 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile

1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile (PubChem CID 117032338) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile
PubChem CID117032338
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile
SMILESCOc1ccc(S(=O)(=O)C2(C#N)CCC2)c(C)c1
InChIInChI=1S/C13H15NO3S/c1-10-8-11(17-2)4-5-12(10)18(15,16)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNFQNWCDWQIEGIJ-UHFFFAOYSA-N
XLogP2.22
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 43519420
1-(2-methoxyphenyl)sulfonylcyclopropane-1-carbonitrile
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(4-methoxy-2-methylphenyl)sulfonylmethanamine
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CID 110416813
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile
CID 65013983
4-(4-methoxy-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 47304289
1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 116855109
[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
CID 89408239
2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
CID 121221921
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404258

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile (CID 117032338) is 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile is COc1ccc(S(=O)(=O)C2(C#N)CCC2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile?
The InChIKey is NFQNWCDWQIEGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-8-11(17-2)4-5-12(10)18(15,16)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile?
1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile has a molecular weight of 265.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile is sourced from PubChem (CID 117032338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).