3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

C15H15NO5S2 — CID 56868736

IUPAC3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccoc2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C15H15NO5S2/c17-15(18)13-7-12(11-1-4-21-10-11)8-14(9-13)23(19,20)16-2-5-22-6-3-16/h1,4,7-10H,2-3,5-6H2,(H,17,18)
InChIKeyYPNQUQFYKQKQDS-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.38
Rot. Bonds4

About 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 56868736) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID56868736
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Name3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccoc2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C15H15NO5S2/c17-15(18)13-7-12(11-1-4-21-10-11)8-14(9-13)23(19,20)16-2-5-22-6-3-16/h1,4,7-10H,2-3,5-6H2,(H,17,18)
InChIKeyYPNQUQFYKQKQDS-UHFFFAOYSA-N
XLogP2.38
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56861096
3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
CID 56880589
3-chloro-5-(furan-3-yl)benzoic acid
CID 107957228
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56876667
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
CID 56861496
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56880235
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (CID 56868736) is 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(-c2ccoc2)cc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is YPNQUQFYKQKQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S2/c17-15(18)13-7-12(11-1-4-21-10-11)8-14(9-13)23(19,20)16-2-5-22-6-3-16/h1,4,7-10H,2-3,5-6H2,(H,17,18).
What are the key properties of 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56868736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).