2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid

C17H23NO5S2 — CID 120520746

IUPAC2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C17H23NO5S2/c1-2-25(22,23)15-6-3-13(4-7-15)5-8-16(19)18-9-10-24-12-14(18)11-17(20)21/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,20,21)
InChIKeyJWUPAGZMDNXSIX-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.83
Rot. Bonds7

About 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520746) has the molecular formula C17H23NO5S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520746
Molecular FormulaC17H23NO5S2
Molecular Weight385.51 g/mol
Exact Mass385.10
IUPAC Name2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C17H23NO5S2/c1-2-25(22,23)15-6-3-13(4-7-15)5-8-16(19)18-9-10-24-12-14(18)11-17(20)21/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,20,21)
InChIKeyJWUPAGZMDNXSIX-UHFFFAOYSA-N
XLogP1.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66443081
2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210279
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210376
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid
CID 119210504

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 120520746) is 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid is CCS(=O)(=O)c1ccc(CCC(=O)N2CCSCC2CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is JWUPAGZMDNXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S2/c1-2-25(22,23)15-6-3-13(4-7-15)5-8-16(19)18-9-10-24-12-14(18)11-17(20)21/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 385.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).