5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline

C12H16ClFN2O2S — CID 103052019

IUPAC5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
SMILESCCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)C1
InChIInChI=1S/C12H16ClFN2O2S/c1-2-8-3-4-16(7-8)19(17,18)11-6-9(13)5-10(15)12(11)14/h5-6,8H,2-4,7,15H2,1H3
InChIKeyUPZVWAWAXGDKOH-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.48
Rot. Bonds3

About 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline

5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline (PubChem CID 103052019) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
PubChem CID103052019
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
SMILESCCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)C1
InChIInChI=1S/C12H16ClFN2O2S/c1-2-8-3-4-16(7-8)19(17,18)11-6-9(13)5-10(15)12(11)14/h5-6,8H,2-4,7,15H2,1H3
InChIKeyUPZVWAWAXGDKOH-UHFFFAOYSA-N
XLogP2.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103051379
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 103052245
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103050808
4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492036
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051660
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
CID 82879451
3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline
CID 114380136
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
3-amino-5-chloro-N-cyclopropyl-N-ethyl-2-fluorobenzenesulfonamide
CID 103050502

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
The IUPAC name of 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline (CID 103052019) is 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline.
What is the SMILES notation for 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
The canonical SMILES for 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline is CCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)C1.
What is the InChIKey of 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
The InChIKey is UPZVWAWAXGDKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-2-8-3-4-16(7-8)19(17,18)11-6-9(13)5-10(15)12(11)14/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline?
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline has a molecular weight of 306.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline is sourced from PubChem (CID 103052019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).