1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine

C13H18F2N2O2S2 — CID 105122313

IUPAC1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(F)c(S(=O)(=O)N2CCSCC2C)c1
InChIInChI=1S/C13H18F2N2O2S2/c1-9-8-20-4-3-17(9)21(18,19)12-6-10(7-16-2)5-11(14)13(12)15/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyLSMXNINCUMPGQS-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.81
Rot. Bonds4

About 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine

1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine (PubChem CID 105122313) has the molecular formula C13H18F2N2O2S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
PubChem CID105122313
Molecular FormulaC13H18F2N2O2S2
Molecular Weight336.43 g/mol
Exact Mass336.08
IUPAC Name1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(F)c(S(=O)(=O)N2CCSCC2C)c1
InChIInChI=1S/C13H18F2N2O2S2/c1-9-8-20-4-3-17(9)21(18,19)12-6-10(7-16-2)5-11(14)13(12)15/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyLSMXNINCUMPGQS-UHFFFAOYSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 65022667
[3-fluoro-4-(3-methylthiomorpholin-4-yl)sulfonylphenyl]methanol
CID 79187805
1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 66383964
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 116791900
1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 105121814
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine
CID 66377518
1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 79189769
N-methyl-1-[5-(3-methylsulfonylthiomorpholin-4-yl)sulfonylthiophen-3-yl]methanamine
CID 66383875
N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
CID 105118558
N-cyclopentyl-2,3-difluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 105119398
1-[2-(2,3-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorophenyl]-N-methylmethanamine
CID 102921065

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine (CID 105122313) is 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine is CNCc1cc(F)c(F)c(S(=O)(=O)N2CCSCC2C)c1.
What is the InChIKey of 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine?
The InChIKey is LSMXNINCUMPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S2/c1-9-8-20-4-3-17(9)21(18,19)12-6-10(7-16-2)5-11(14)13(12)15/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine?
1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine has a molecular weight of 336.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine is sourced from PubChem (CID 105122313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).