2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile

C13H16N2O2S — CID 79186615

IUPAC2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC1CCCN1S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O2S/c1-11-3-2-10-15(11)18(16,17)13-6-4-12(5-7-13)8-9-14/h4-7,11H,2-3,8,10H2,1H3
InChIKeyNASSLCOYRYIBHC-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.93
Rot. Bonds3

About 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 79186615) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID79186615
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC1CCCN1S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O2S/c1-11-3-2-10-15(11)18(16,17)13-6-4-12(5-7-13)8-9-14/h4-7,11H,2-3,8,10H2,1H3
InChIKeyNASSLCOYRYIBHC-UHFFFAOYSA-N
XLogP1.93
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203419
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79186265
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
2-methyl-1-(4-pentylphenyl)sulfonylpiperidine
CID 3419634
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
N-[2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]ethyl]methanesulfonamide
CID 110291803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile (CID 79186615) is 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile is CC1CCCN1S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is NASSLCOYRYIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-11-3-2-10-15(11)18(16,17)13-6-4-12(5-7-13)8-9-14/h4-7,11H,2-3,8,10H2,1H3.
What are the key properties of 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79186615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).