4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline

C11H14BrFN2O3S — CID 106492202

IUPAC4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C11H14BrFN2O3S/c1-18-7-2-3-15(6-7)19(16,17)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyOCSWRBNSRQNOMN-UHFFFAOYSA-N
MW353.21 g/mol
LogP1.58
Rot. Bonds3

About 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline

4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline (PubChem CID 106492202) has the molecular formula C11H14BrFN2O3S and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
PubChem CID106492202
Molecular FormulaC11H14BrFN2O3S
Molecular Weight353.21 g/mol
Exact Mass351.99
IUPAC Name4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
SMILESCOC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C11H14BrFN2O3S/c1-18-7-2-3-15(6-7)19(16,17)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyOCSWRBNSRQNOMN-UHFFFAOYSA-N
XLogP1.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492036
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 106491455
5-methoxy-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 103530263
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
CID 106491777
5-bromo-3-(3-methoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538299
5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 43372850
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 106491880

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline (CID 106492202) is 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline is COC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2N)C1.
What is the InChIKey of 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline?
The InChIKey is OCSWRBNSRQNOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3S/c1-18-7-2-3-15(6-7)19(16,17)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline?
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline has a molecular weight of 353.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 106492202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).