3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline

C12H17FN2O2S2 — CID 116791900

IUPAC3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCSCC2C)cc1F
InChIInChI=1S/C12H17FN2O2S2/c1-8-7-18-4-3-15(8)19(16,17)10-5-11(13)9(2)12(14)6-10/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyIUWSRLJSIVXARB-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.84
Rot. Bonds2

About 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline

3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 116791900) has the molecular formula C12H17FN2O2S2 and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
PubChem CID116791900
Molecular FormulaC12H17FN2O2S2
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCSCC2C)cc1F
InChIInChI=1S/C12H17FN2O2S2/c1-8-7-18-4-3-15(8)19(16,17)10-5-11(13)9(2)12(14)6-10/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyIUWSRLJSIVXARB-UHFFFAOYSA-N
XLogP1.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.84
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

3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 65022667
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
[4-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 116792040
1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
CID 105122313
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
CID 116791326
[3-fluoro-4-(3-methylthiomorpholin-4-yl)sulfonylphenyl]methanol
CID 79187805
3-chloro-N-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylpyridin-2-amine
CID 64600747
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 112692419
3-amino-5-fluoro-4-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116791808

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline (CID 116791900) is 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline is Cc1c(N)cc(S(=O)(=O)N2CCSCC2C)cc1F.
What is the InChIKey of 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is IUWSRLJSIVXARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S2/c1-8-7-18-4-3-15(8)19(16,17)10-5-11(13)9(2)12(14)6-10/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline has a molecular weight of 304.41 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 116791900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).