2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile

C13H15ClN2O2S — CID 112689420

IUPAC2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1(C)CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2S/c1-13(2)6-3-7-16(13)19(17,18)11-5-4-10(9-15)12(14)8-11/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWUHAUTCDYDXLMY-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.77
Rot. Bonds2

About 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile

2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 112689420) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID112689420
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1(C)CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2S/c1-13(2)6-3-7-16(13)19(17,18)11-5-4-10(9-15)12(14)8-11/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWUHAUTCDYDXLMY-UHFFFAOYSA-N
XLogP2.77
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
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3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
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2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 115582140
4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 63215909
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 63218875
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 97214448
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 112689420) is 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile is CC1(C)CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is WUHAUTCDYDXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-13(2)6-3-7-16(13)19(17,18)11-5-4-10(9-15)12(14)8-11/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile?
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 298.80 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 112689420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).