1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine

C11H13FN2O4S — CID 112695664

IUPAC1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
SMILESCC1CCCN1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4S/c1-8-4-3-7-13(8)19(17,18)10-6-2-5-9(12)11(10)14(15)16/h2,5-6,8H,3-4,7H2,1H3
InChIKeyILJJYNUGXDYBPY-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.91
Rot. Bonds3

About 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine

1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine (PubChem CID 112695664) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
PubChem CID112695664
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Name1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
SMILESCC1CCCN1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4S/c1-8-4-3-7-13(8)19(17,18)10-6-2-5-9(12)11(10)14(15)16/h2,5-6,8H,3-4,7H2,1H3
InChIKeyILJJYNUGXDYBPY-UHFFFAOYSA-N
XLogP1.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 115589516
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
CID 62163490

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine (CID 112695664) is 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine is CC1CCCN1S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine?
The InChIKey is ILJJYNUGXDYBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-8-4-3-7-13(8)19(17,18)10-6-2-5-9(12)11(10)14(15)16/h2,5-6,8H,3-4,7H2,1H3.
What are the key properties of 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine?
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine has a molecular weight of 288.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine is sourced from PubChem (CID 112695664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).