2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C16H22FNO2S — CID 134848912

IUPAC2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCCC(C)=C(F)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22FNO2S/c1-4-13(3)16(17)15-6-5-11-18(15)21(19,20)14-9-7-12(2)8-10-14/h7-10,15H,4-6,11H2,1-3H3
InChIKeyRKDPKEORPXKYAK-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.80
Rot. Bonds4

About 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine

2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 134848912) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID134848912
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCCC(C)=C(F)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22FNO2S/c1-4-13(3)16(17)15-6-5-11-18(15)21(19,20)14-9-7-12(2)8-10-14/h7-10,15H,4-6,11H2,1-3H3
InChIKeyRKDPKEORPXKYAK-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 134848912) is 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine is CCC(C)=C(F)C1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is RKDPKEORPXKYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-4-13(3)16(17)15-6-5-11-18(15)21(19,20)14-9-7-12(2)8-10-14/h7-10,15H,4-6,11H2,1-3H3.
What are the key properties of 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 311.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 134848912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).