3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine

C14H14N2O5S — CID 110423895

IUPAC3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3ccco3)C2)c1
InChIInChI=1S/C14H14N2O5S/c17-16(18)12-3-1-4-13(9-12)22(19,20)15-7-6-11(10-15)14-5-2-8-21-14/h1-5,8-9,11H,6-7,10H2
InChIKeyLUSAJWSVGGDSND-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.37
Rot. Bonds4

About 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine

3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine (PubChem CID 110423895) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine
PubChem CID110423895
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3ccco3)C2)c1
InChIInChI=1S/C14H14N2O5S/c17-16(18)12-3-1-4-13(9-12)22(19,20)15-7-6-11(10-15)14-5-2-8-21-14/h1-5,8-9,11H,6-7,10H2
InChIKeyLUSAJWSVGGDSND-UHFFFAOYSA-N
XLogP2.37
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole
CID 110423762
3-(furan-2-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 110603860
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
3-(furan-2-yl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 110423892
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine (CID 110423895) is 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3ccco3)C2)c1.
What is the InChIKey of 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is LUSAJWSVGGDSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c17-16(18)12-3-1-4-13(9-12)22(19,20)15-7-6-11(10-15)14-5-2-8-21-14/h1-5,8-9,11H,6-7,10H2.
What are the key properties of 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine?
3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 322.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 110423895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).