2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine

C13H18ClFN2O2S2 — CID 81148474

IUPAC2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
SMILESCS(=O)(=O)C1CSCCN1C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S2/c1-21(18,19)13-8-20-5-4-17(13)12(7-16)9-2-3-11(15)10(14)6-9/h2-3,6,12-13H,4-5,7-8,16H2,1H3
InChIKeyKFCPGIIUPQZDCJ-UHFFFAOYSA-N
MW352.88 g/mol
LogP1.90
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine (PubChem CID 81148474) has the molecular formula C13H18ClFN2O2S2 and a molecular weight of 352.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
PubChem CID81148474
Molecular FormulaC13H18ClFN2O2S2
Molecular Weight352.88 g/mol
Exact Mass352.05
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
SMILESCS(=O)(=O)C1CSCCN1C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S2/c1-21(18,19)13-8-20-5-4-17(13)12(7-16)9-2-3-11(15)10(14)6-9/h2-3,6,12-13H,4-5,7-8,16H2,1H3
InChIKeyKFCPGIIUPQZDCJ-UHFFFAOYSA-N
XLogP1.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
CID 66383925
2-(4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
CID 66382953
2-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylethanamine
CID 66381780
2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(4-fluorophenyl)ethanamine
CID 66383882
2-(5-bromothiophen-2-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine
CID 66384487
2-(3-chloro-4-fluorophenyl)-2-(2,4-dimethylpiperidin-1-yl)ethanamine
CID 81144769
2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 66383878
2-(3-ethylsulfonylthiomorpholin-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 104822366
4-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66382570
2-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 81145379
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861896
2-(3-chloro-4-fluorophenyl)-2-(4-propylpiperidin-1-yl)ethanamine
CID 81144547

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine (CID 81148474) is 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine is CS(=O)(=O)C1CSCCN1C(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine?
The InChIKey is KFCPGIIUPQZDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S2/c1-21(18,19)13-8-20-5-4-17(13)12(7-16)9-2-3-11(15)10(14)6-9/h2-3,6,12-13H,4-5,7-8,16H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine has a molecular weight of 352.88 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanamine is sourced from PubChem (CID 81148474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).