3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid

C16H16N2O4S2 — CID 56862335

IUPAC3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C16H16N2O4S2/c19-16(20)14-9-13(12-1-3-17-4-2-12)10-15(11-14)24(21,22)18-5-7-23-8-6-18/h1-4,9-11H,5-8H2,(H,19,20)
InChIKeyUIZXOIGUMFTCBC-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.18
Rot. Bonds4

About 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid

3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 56862335) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID56862335
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C16H16N2O4S2/c19-16(20)14-9-13(12-1-3-17-4-2-12)10-15(11-14)24(21,22)18-5-7-23-8-6-18/h1-4,9-11H,5-8H2,(H,19,20)
InChIKeyUIZXOIGUMFTCBC-UHFFFAOYSA-N
XLogP2.18
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid (CID 56862335) is 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(-c2ccncc2)cc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is UIZXOIGUMFTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c19-16(20)14-9-13(12-1-3-17-4-2-12)10-15(11-14)24(21,22)18-5-7-23-8-6-18/h1-4,9-11H,5-8H2,(H,19,20).
What are the key properties of 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 364.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56862335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).