1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde

C12H14FNO3S — CID 139563720

IUPAC1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
SMILESCC1CCC(C=O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-9-2-5-11(8-15)14(9)18(16,17)12-6-3-10(13)4-7-12/h3-4,6-9,11H,2,5H2,1H3
InChIKeyACILRLDUSMGLAB-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.57
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde

1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde (PubChem CID 139563720) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
PubChem CID139563720
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
SMILESCC1CCC(C=O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-9-2-5-11(8-15)14(9)18(16,17)12-6-3-10(13)4-7-12/h3-4,6-9,11H,2,5H2,1H3
InChIKeyACILRLDUSMGLAB-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
CID 140922101
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
CID 158618436
(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
CID 145136751
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 26712109

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde (CID 139563720) is 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde is CC1CCC(C=O)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde?
The InChIKey is ACILRLDUSMGLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-9-2-5-11(8-15)14(9)18(16,17)12-6-3-10(13)4-7-12/h3-4,6-9,11H,2,5H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde?
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde has a molecular weight of 271.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 139563720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).