1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol

C11H13FN2O5S — CID 103357550

IUPAC1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H13FN2O5S/c1-11(15)4-5-13(7-11)20(18,19)8-2-3-9(12)10(6-8)14(16)17/h2-3,6,15H,4-5,7H2,1H3
InChIKeyCUBYNUYEQNSOIZ-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.88
Rot. Bonds3

About 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol

1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103357550) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103357550
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H13FN2O5S/c1-11(15)4-5-13(7-11)20(18,19)8-2-3-9(12)10(6-8)14(16)17/h2-3,6,15H,4-5,7H2,1H3
InChIKeyCUBYNUYEQNSOIZ-UHFFFAOYSA-N
XLogP0.88
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.88
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-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680548
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871391
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114799320
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol (CID 103357550) is 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol is CC1(O)CCN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is CUBYNUYEQNSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-11(15)4-5-13(7-11)20(18,19)8-2-3-9(12)10(6-8)14(16)17/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol?
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 304.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).