3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline

C14H22N2O2S2 — CID 66384766

IUPAC3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline
SMILESCc1cccc(NCCN2CCSCC2S(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O2S2/c1-12-4-3-5-13(10-12)15-6-7-16-8-9-19-11-14(16)20(2,17)18/h3-5,10,14-15H,6-9,11H2,1-2H3
InChIKeyPBIGRCCDWCJNHG-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.83
Rot. Bonds5

About 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline

3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline (PubChem CID 66384766) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline
PubChem CID66384766
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline
SMILESCc1cccc(NCCN2CCSCC2S(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O2S2/c1-12-4-3-5-13(10-12)15-6-7-16-8-9-19-11-14(16)20(2,17)18/h3-5,10,14-15H,6-9,11H2,1-2H3
InChIKeyPBIGRCCDWCJNHG-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-bromopropyl)-3-methylsulfonylthiomorpholine
CID 66383009
1-(4-methylphenyl)-3-(3-methylsulfonylthiomorpholin-4-yl)propan-1-ol
CID 66382639
N-tert-butyl-4-(3-methylsulfonylthiomorpholin-4-yl)butan-1-amine
CID 66384183
5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381989
1-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylpropan-2-ol
CID 66383197
4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 107348358
3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
CID 66382662
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
N-methyl-6-[(3-methylsulfonylthiomorpholin-4-yl)methyl]pyridin-2-amine
CID 79230716
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]-3-methylaniline
CID 62889245
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-methylaniline
CID 62565429
4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline
CID 66382167

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline?
The IUPAC name of 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline (CID 66384766) is 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline.
What is the SMILES notation for 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline?
The canonical SMILES for 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline is Cc1cccc(NCCN2CCSCC2S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline?
The InChIKey is PBIGRCCDWCJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-12-4-3-5-13(10-12)15-6-7-16-8-9-19-11-14(16)20(2,17)18/h3-5,10,14-15H,6-9,11H2,1-2H3.
What are the key properties of 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline?
3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline has a molecular weight of 314.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline is sourced from PubChem (CID 66384766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).