1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile

C12H11Cl2FN2O2S — CID 91651723

IUPAC1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
SMILESN#CC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC1
InChIInChI=1S/C12H11Cl2FN2O2S/c13-9-1-2-10(11(14)12(9)15)20(18,19)17-5-3-8(7-16)4-6-17/h1-2,8H,3-6H2
InChIKeyXWWAACHOEJOQQO-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.06
Rot. Bonds2

About 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile

1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile (PubChem CID 91651723) has the molecular formula C12H11Cl2FN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
PubChem CID91651723
Molecular FormulaC12H11Cl2FN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.99
IUPAC Name1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
SMILESN#CC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC1
InChIInChI=1S/C12H11Cl2FN2O2S/c13-9-1-2-10(11(14)12(9)15)20(18,19)17-5-3-8(7-16)4-6-17/h1-2,8H,3-6H2
InChIKeyXWWAACHOEJOQQO-UHFFFAOYSA-N
XLogP3.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
N-(cyclopropylmethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-amine
CID 120711470
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
N-[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 103088337
4-(2,4-dichloro-3-fluorophenyl)sulfonylpiperazin-2-one
CID 103088756
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 120708048
1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidine-2-carbothioamide
CID 103088168
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine
CID 103089025

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile?
The IUPAC name of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile (CID 91651723) is 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile is N#CC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC1.
What is the InChIKey of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile?
The InChIKey is XWWAACHOEJOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O2S/c13-9-1-2-10(11(14)12(9)15)20(18,19)17-5-3-8(7-16)4-6-17/h1-2,8H,3-6H2.
What are the key properties of 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile?
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile has a molecular weight of 337.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 91651723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).