3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline

C13H19FN2O3S — CID 80645839

IUPAC3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCOC(C)(C)C2)c1F
InChIInChI=1S/C13H19FN2O3S/c1-9-6-10(15)7-11(12(9)14)20(17,18)16-4-5-19-13(2,3)8-16/h6-7H,4-5,8,15H2,1-3H3
InChIKeyFUISJQBXMLGXCX-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.52
Rot. Bonds2

About 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline

3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline (PubChem CID 80645839) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline.

Molecular Properties

Compound Name3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
PubChem CID80645839
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCOC(C)(C)C2)c1F
InChIInChI=1S/C13H19FN2O3S/c1-9-6-10(15)7-11(12(9)14)20(17,18)16-4-5-19-13(2,3)8-16/h6-7H,4-5,8,15H2,1-3H3
InChIKeyFUISJQBXMLGXCX-UHFFFAOYSA-N
XLogP1.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.52
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

3-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoro-2,4-dimethylaniline
CID 107325666
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,2-dimethylmorpholine
CID 107326755
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-ethoxyaniline
CID 43663015
1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212589
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
CID 79177245
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
CID 62147726
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-2-methylaniline
CID 43592447
3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline
CID 43592467

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline?
The IUPAC name of 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline (CID 80645839) is 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline.
What is the SMILES notation for 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline?
The canonical SMILES for 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline is Cc1cc(N)cc(S(=O)(=O)N2CCOC(C)(C)C2)c1F.
What is the InChIKey of 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline?
The InChIKey is FUISJQBXMLGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9-6-10(15)7-11(12(9)14)20(17,18)16-4-5-19-13(2,3)8-16/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline?
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline has a molecular weight of 302.37 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline is sourced from PubChem (CID 80645839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).