1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine

C14H21FN2O2S2 — CID 66377518

IUPAC1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(CNC)cc1F
InChIInChI=1S/C14H21FN2O2S2/c1-3-21(18,19)14-10-20-7-6-17(14)13-5-4-11(9-16-2)8-12(13)15/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyPNDFMXKYDQECOJ-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.86
Rot. Bonds5

About 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine

1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine (PubChem CID 66377518) has the molecular formula C14H21FN2O2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine
PubChem CID66377518
Molecular FormulaC14H21FN2O2S2
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(CNC)cc1F
InChIInChI=1S/C14H21FN2O2S2/c1-3-21(18,19)14-10-20-7-6-17(14)13-5-4-11(9-16-2)8-12(13)15/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyPNDFMXKYDQECOJ-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.86
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-[2-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluorophenyl]-N-methylmethanamine
CID 66377712
1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 114852258
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]ethanone
CID 66384669
1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 66383964
2-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]ethanamine
CID 66377941
[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol
CID 66378089
4-[4-(bromomethyl)-2-methylphenyl]-3-ethylsulfonylthiomorpholine
CID 107084326
2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
CID 107927610
4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66376592
[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 114889729
(1R)-1-[2-(3-ethylsulfonylthiomorpholin-4-yl)-6-fluorophenyl]ethanol
CID 79035720
N-[[2-(3-ethylsulfonylthiomorpholin-4-yl)-4-pyridinyl]methyl]ethanamine
CID 66377729

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine (CID 66377518) is 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine is CCS(=O)(=O)C1CSCCN1c1ccc(CNC)cc1F.
What is the InChIKey of 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
The InChIKey is PNDFMXKYDQECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S2/c1-3-21(18,19)14-10-20-7-6-17(14)13-5-4-11(9-16-2)8-12(13)15/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 332.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 66377518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).