1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine

C12H16FN3O4S — CID 115752373

IUPAC1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H16FN3O4S/c1-14-7-9-5-6-15(8-9)21(19,20)11-4-2-3-10(13)12(11)16(17)18/h2-4,9,14H,5-8H2,1H3
InChIKeyVFPVUTVJSALFGV-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.96
Rot. Bonds5

About 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine

1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 115752373) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID115752373
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H16FN3O4S/c1-14-7-9-5-6-15(8-9)21(19,20)11-4-2-3-10(13)12(11)16(17)18/h2-4,9,14H,5-8H2,1H3
InChIKeyVFPVUTVJSALFGV-UHFFFAOYSA-N
XLogP0.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
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

1-[1-(2-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120709661
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527
N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine (CID 115752373) is 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is VFPVUTVJSALFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-14-7-9-5-6-15(8-9)21(19,20)11-4-2-3-10(13)12(11)16(17)18/h2-4,9,14H,5-8H2,1H3.
What are the key properties of 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine?
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 317.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 115752373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).