N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide

C13H20N2O2S2 — CID 86803114

IUPACN-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-2-19(16,17)14-13-5-3-4-12(10-13)11-15-6-8-18-9-7-15/h3-5,10,14H,2,6-9,11H2,1H3
InChIKeyPCVLGZNFGMWXLD-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.00
Rot. Bonds5

About N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide

N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide (PubChem CID 86803114) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
PubChem CID86803114
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C13H20N2O2S2/c1-2-19(16,17)14-13-5-3-4-12(10-13)11-15-6-8-18-9-7-15/h3-5,10,14H,2,6-9,11H2,1H3
InChIKeyPCVLGZNFGMWXLD-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide (CID 86803114) is N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CN2CCSCC2)c1.
What is the InChIKey of N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide?
The InChIKey is PCVLGZNFGMWXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-2-19(16,17)14-13-5-3-4-12(10-13)11-15-6-8-18-9-7-15/h3-5,10,14H,2,6-9,11H2,1H3.
What are the key properties of N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide?
N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 86803114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).