1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide

C11H11Cl2FN2O2S2 — CID 103088168

IUPAC1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H11Cl2FN2O2S2/c12-6-3-4-8(9(13)10(6)14)20(17,18)16-5-1-2-7(16)11(15)19/h3-4,7H,1-2,5H2,(H2,15,19)
InChIKeyUOISAFHGRXGFAY-UHFFFAOYSA-N
MW357.26 g/mol
LogP2.57
Rot. Bonds3

About 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide

1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide (PubChem CID 103088168) has the molecular formula C11H11Cl2FN2O2S2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide
PubChem CID103088168
Molecular FormulaC11H11Cl2FN2O2S2
Molecular Weight357.26 g/mol
Exact Mass355.96
IUPAC Name1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H11Cl2FN2O2S2/c12-6-3-4-8(9(13)10(6)14)20(17,18)16-5-1-2-7(16)11(15)19/h3-4,7H,1-2,5H2,(H2,15,19)
InChIKeyUOISAFHGRXGFAY-UHFFFAOYSA-N
XLogP2.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 120708048
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 70196519
(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 103087712
4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
[(2R)-1-(3-amino-2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212258
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
CID 91651723
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
2,4-dichloro-3-fluoro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 103088583

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide (CID 103088168) is 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide is NC(=S)C1CCCN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide?
The InChIKey is UOISAFHGRXGFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O2S2/c12-6-3-4-8(9(13)10(6)14)20(17,18)16-5-1-2-7(16)11(15)19/h3-4,7H,1-2,5H2,(H2,15,19).
What are the key properties of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide?
1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide has a molecular weight of 357.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide is sourced from PubChem (CID 103088168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).