4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile

C14H18N2O2S — CID 106833218

IUPAC4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
SMILESCCC1CCCN1S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H18N2O2S/c1-3-13-5-4-8-16(13)19(17,18)14-7-6-12(10-15)11(2)9-14/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyPSLLCQOJDMMWSH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.43
Rot. Bonds3

About 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile

4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile (PubChem CID 106833218) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
PubChem CID106833218
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
SMILESCCC1CCCN1S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H18N2O2S/c1-3-13-5-4-8-16(13)19(17,18)14-7-6-12(10-15)11(2)9-14/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyPSLLCQOJDMMWSH-UHFFFAOYSA-N
XLogP2.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 60973544
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106833161
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile (CID 106833218) is 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile is CCC1CCCN1S(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
The InChIKey is PSLLCQOJDMMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-13-5-4-8-16(13)19(17,18)14-7-6-12(10-15)11(2)9-14/h6-7,9,13H,3-5,8H2,1-2H3.
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile is sourced from PubChem (CID 106833218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).