2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid

C18H20N2O5S2 — CID 22592906

IUPAC2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)O
InChIInChI=1S/C18H20N2O5S2/c1-18(2)16(17(21)22)20(11-12-26-18)27(23,24)15-5-3-13(4-6-15)25-14-7-9-19-10-8-14/h3-10,16H,11-12H2,1-2H3,(H,21,22)
InChIKeyNXBDXOHMBJGREQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.84
Rot. Bonds5

About 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid

2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 22592906) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID22592906
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)O
InChIInChI=1S/C18H20N2O5S2/c1-18(2)16(17(21)22)20(11-12-26-18)27(23,24)15-5-3-13(4-6-15)25-14-7-9-19-10-8-14/h3-10,16H,11-12H2,1-2H3,(H,21,22)
InChIKeyNXBDXOHMBJGREQ-UHFFFAOYSA-N
XLogP2.84
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 22592906) is 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is NXBDXOHMBJGREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-18(2)16(17(21)22)20(11-12-26-18)27(23,24)15-5-3-13(4-6-15)25-14-7-9-19-10-8-14/h3-10,16H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid?
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 22592906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).