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

C18H20N2O4S2 — CID 23441138

IUPAC2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1C(=O)O
InChIInChI=1S/C18H20N2O4S2/c1-18(2)16(17(21)22)20(10-11-25-18)26(23,24)15-7-5-13(6-8-15)14-4-3-9-19-12-14/h3-9,12,16H,10-11H2,1-2H3,(H,21,22)
InChIKeyMRJRCCUJUKMAEI-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.72
Rot. Bonds4

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

2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 23441138) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID23441138
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1C(=O)O
InChIInChI=1S/C18H20N2O4S2/c1-18(2)16(17(21)22)20(10-11-25-18)26(23,24)15-7-5-13(6-8-15)14-4-3-9-19-12-14/h3-9,12,16H,10-11H2,1-2H3,(H,21,22)
InChIKeyMRJRCCUJUKMAEI-UHFFFAOYSA-N
XLogP2.72
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 23441138) is 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccnc3)cc2)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is MRJRCCUJUKMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-18(2)16(17(21)22)20(10-11-25-18)26(23,24)15-7-5-13(6-8-15)14-4-3-9-19-12-14/h3-9,12,16H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 23441138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).