4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C13H16N2O3S — CID 3695622

IUPAC4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOCC1CCCN1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O3S/c1-18-10-12-3-2-8-15(12)19(16,17)13-6-4-11(9-14)5-7-13/h4-7,12H,2-3,8,10H2,1H3
InChIKeyKDWFPHKHPXVSOL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.36
Rot. Bonds4

About 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 3695622) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID3695622
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOCC1CCCN1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O3S/c1-18-10-12-3-2-8-15(12)19(16,17)13-6-4-11(9-14)5-7-13/h4-7,12H,2-3,8,10H2,1H3
InChIKeyKDWFPHKHPXVSOL-UHFFFAOYSA-N
XLogP1.36
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile
CID 142630133
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 47813972
2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 46966853
3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
CID 70342438
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 98774559

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 3695622) is 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is COCC1CCCN1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is KDWFPHKHPXVSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-10-12-3-2-8-15(12)19(16,17)13-6-4-11(9-14)5-7-13/h4-7,12H,2-3,8,10H2,1H3.
What are the key properties of 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3695622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).