2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline

C12H16BrFN2O3S — CID 104957685

IUPAC2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)C[C@H](C)O1
InChIInChI=1S/C12H16BrFN2O3S/c1-7-5-16(6-8(2)19-7)20(17,18)12-4-11(15)9(13)3-10(12)14/h3-4,7-8H,5-6,15H2,1-2H3/t7-,8+
InChIKeyHHUNDFPTTHODCE-OCAPTIKFSA-N
MW367.24 g/mol
LogP1.97
Rot. Bonds2

About 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline

2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline (PubChem CID 104957685) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
PubChem CID104957685
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC Name2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)C[C@H](C)O1
InChIInChI=1S/C12H16BrFN2O3S/c1-7-5-16(6-8(2)19-7)20(17,18)12-4-11(15)9(13)3-10(12)14/h3-4,7-8H,5-6,15H2,1-2H3/t7-,8+
InChIKeyHHUNDFPTTHODCE-OCAPTIKFSA-N
XLogP1.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline?
The IUPAC name of 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline (CID 104957685) is 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline is C[C@@H]1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)C[C@H](C)O1.
What is the InChIKey of 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline?
The InChIKey is HHUNDFPTTHODCE-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-7-5-16(6-8(2)19-7)20(17,18)12-4-11(15)9(13)3-10(12)14/h3-4,7-8H,5-6,15H2,1-2H3/t7-,8+.
What are the key properties of 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline?
2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline has a molecular weight of 367.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline is sourced from PubChem (CID 104957685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).