3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline

C11H14F2N2O2S2 — CID 65022667

IUPAC3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
SMILESCC1CSCCN1S(=O)(=O)c1cc(N)cc(F)c1F
InChIInChI=1S/C11H14F2N2O2S2/c1-7-6-18-3-2-15(7)19(16,17)10-5-8(14)4-9(12)11(10)13/h4-5,7H,2-3,6,14H2,1H3
InChIKeyNQSYRPFZUIRWST-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.67
Rot. Bonds2

About 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline

3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline (PubChem CID 65022667) has the molecular formula C11H14F2N2O2S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
PubChem CID65022667
Molecular FormulaC11H14F2N2O2S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Name3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
SMILESCC1CSCCN1S(=O)(=O)c1cc(N)cc(F)c1F
InChIInChI=1S/C11H14F2N2O2S2/c1-7-6-18-3-2-15(7)19(16,17)10-5-8(14)4-9(12)11(10)13/h4-5,7H,2-3,6,14H2,1H3
InChIKeyNQSYRPFZUIRWST-UHFFFAOYSA-N
XLogP1.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.67
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

1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
CID 105122313
3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 116791900
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
[3-fluoro-4-(3-methylthiomorpholin-4-yl)sulfonylphenyl]methanol
CID 79187805
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733
4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383350
2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381991

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
The IUPAC name of 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline (CID 65022667) is 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline is CC1CSCCN1S(=O)(=O)c1cc(N)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
The InChIKey is NQSYRPFZUIRWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S2/c1-7-6-18-3-2-15(7)19(16,17)10-5-8(14)4-9(12)11(10)13/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline?
3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline has a molecular weight of 308.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 65022667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).