[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine

C12H16F2N2O2S2 — CID 105123566

IUPAC[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
SMILESCC1CN(S(=O)(=O)c2cc(CN)cc(F)c2F)CCS1
InChIInChI=1S/C12H16F2N2O2S2/c1-8-7-16(2-3-19-8)20(17,18)11-5-9(6-15)4-10(13)12(11)14/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyHZNYOFDQIYDHMQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.55
Rot. Bonds3

About [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine

[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine (PubChem CID 105123566) has the molecular formula C12H16F2N2O2S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
PubChem CID105123566
Molecular FormulaC12H16F2N2O2S2
Molecular Weight322.40 g/mol
Exact Mass322.06
IUPAC Name[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
SMILESCC1CN(S(=O)(=O)c2cc(CN)cc(F)c2F)CCS1
InChIInChI=1S/C12H16F2N2O2S2/c1-8-7-16(2-3-19-8)20(17,18)11-5-9(6-15)4-10(13)12(11)14/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyHZNYOFDQIYDHMQ-UHFFFAOYSA-N
XLogP1.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
CID 105123683
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317273
4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine
CID 115967599
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
N-[[4-fluoro-2-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methyl]ethanamine
CID 102921045
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
CID 105118400
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 105117541

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine?
The IUPAC name of [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine (CID 105123566) is [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine.
What is the SMILES notation for [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine?
The canonical SMILES for [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine is CC1CN(S(=O)(=O)c2cc(CN)cc(F)c2F)CCS1.
What is the InChIKey of [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine?
The InChIKey is HZNYOFDQIYDHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S2/c1-8-7-16(2-3-19-8)20(17,18)11-5-9(6-15)4-10(13)12(11)14/h4-5,8H,2-3,6-7,15H2,1H3.
What are the key properties of [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine?
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine has a molecular weight of 322.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine is sourced from PubChem (CID 105123566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).