5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H13Cl2FN2O2S — CID 103089094

IUPAC5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CC2CNCC2C1
InChIInChI=1S/C12H13Cl2FN2O2S/c13-9-1-2-10(11(14)12(9)15)20(18,19)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2
InChIKeyANFWMQZKUCHKMU-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.97
Rot. Bonds2

About 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 103089094) has the molecular formula C12H13Cl2FN2O2S and a molecular weight of 339.22 g/mol. Its IUPAC name is 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID103089094
Molecular FormulaC12H13Cl2FN2O2S
Molecular Weight339.22 g/mol
Exact Mass338.01
IUPAC Name5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CC2CNCC2C1
InChIInChI=1S/C12H13Cl2FN2O2S/c13-9-1-2-10(11(14)12(9)15)20(18,19)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2
InChIKeyANFWMQZKUCHKMU-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
4-(2,4-dichloro-3-fluorophenyl)sulfonylpiperazin-2-one
CID 103088756
4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
CID 91651723
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
CID 103089906
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665189
N-[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 103088337

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 103089094) is 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccc(Cl)c(F)c1Cl)N1CC2CNCC2C1.
What is the InChIKey of 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ANFWMQZKUCHKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O2S/c13-9-1-2-10(11(14)12(9)15)20(18,19)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2.
What are the key properties of 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 339.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 103089094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).