1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine

C14H21ClN2O2S2 — CID 114852258

IUPAC1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(Cl)cc1CNC
InChIInChI=1S/C14H21ClN2O2S2/c1-3-21(18,19)14-10-20-7-6-17(14)13-5-4-12(15)8-11(13)9-16-2/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyLOBONSDZHPDEKR-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.37
Rot. Bonds5

About 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine

1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine (PubChem CID 114852258) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
PubChem CID114852258
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(Cl)cc1CNC
InChIInChI=1S/C14H21ClN2O2S2/c1-3-21(18,19)14-10-20-7-6-17(14)13-5-4-12(15)8-11(13)9-16-2/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyLOBONSDZHPDEKR-UHFFFAOYSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine (CID 114852258) is 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine is CCS(=O)(=O)C1CSCCN1c1ccc(Cl)cc1CNC.
What is the InChIKey of 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is LOBONSDZHPDEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-3-21(18,19)14-10-20-7-6-17(14)13-5-4-12(15)8-11(13)9-16-2/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 348.92 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114852258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).