2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline

C12H17FN2O3S — CID 61429567

IUPAC2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCC1(C)COCCN1S(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H17FN2O3S/c1-12(2)8-18-6-5-15(12)19(16,17)11-7-9(13)3-4-10(11)14/h3-4,7H,5-6,8,14H2,1-2H3
InChIKeyMXSCNRBZKQOHIT-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.21
Rot. Bonds2

About 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline

2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline (PubChem CID 61429567) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
PubChem CID61429567
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCC1(C)COCCN1S(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H17FN2O3S/c1-12(2)8-18-6-5-15(12)19(16,17)11-7-9(13)3-4-10(11)14/h3-4,7H,5-6,8,14H2,1-2H3
InChIKeyMXSCNRBZKQOHIT-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.21
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-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline (CID 61429567) is 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline is CC1(C)COCCN1S(=O)(=O)c1cc(F)ccc1N.
What is the InChIKey of 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The InChIKey is MXSCNRBZKQOHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-12(2)8-18-6-5-15(12)19(16,17)11-7-9(13)3-4-10(11)14/h3-4,7H,5-6,8,14H2,1-2H3.
What are the key properties of 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline has a molecular weight of 288.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 61429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).