1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine

C13H18F2N2O2S2 — CID 66383964

IUPAC1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CCSCC2S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H18F2N2O2S2/c1-16-7-9-5-10(14)13(11(15)6-9)17-3-4-20-8-12(17)21(2,18)19/h5-6,12,16H,3-4,7-8H2,1-2H3
InChIKeyFARHGPVVIGDDQX-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.61
Rot. Bonds4

About 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine (PubChem CID 66383964) has the molecular formula C13H18F2N2O2S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
PubChem CID66383964
Molecular FormulaC13H18F2N2O2S2
Molecular Weight336.43 g/mol
Exact Mass336.08
IUPAC Name1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CCSCC2S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H18F2N2O2S2/c1-16-7-9-5-10(14)13(11(15)6-9)17-3-4-20-8-12(17)21(2,18)19/h5-6,12,16H,3-4,7-8H2,1-2H3
InChIKeyFARHGPVVIGDDQX-UHFFFAOYSA-N
XLogP1.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine
CID 66377518
1-[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 66381833
N-methyl-1-[5-(3-methylsulfonylthiomorpholin-4-yl)sulfonylthiophen-3-yl]methanamine
CID 66383875
1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
CID 105122313
N-methyl-1-[4-(3-methylsulfonylthiomorpholin-4-yl)-3-pyridinyl]methanamine
CID 81247525
N-methyl-1-[5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 106962731
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
CID 114067141
1-[2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluorophenyl]-N-methylmethanamine
CID 66377712
N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 66382807
N-ethyl-5-(3-methylsulfonylthiomorpholin-4-yl)pyridin-3-amine
CID 104535174
1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 114852258

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine (CID 66383964) is 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(N2CCSCC2S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is FARHGPVVIGDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S2/c1-16-7-9-5-10(14)13(11(15)6-9)17-3-4-20-8-12(17)21(2,18)19/h5-6,12,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 336.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 66383964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).