4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid

C12H12N2O4S2 — CID 78980391

IUPAC4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESN#Cc1ccccc1S(=O)(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H12N2O4S2/c13-7-9-3-1-2-4-11(9)20(17,18)14-5-6-19-8-10(14)12(15)16/h1-4,10H,5-6,8H2,(H,15,16)
InChIKeyXCOZJCGTGXMFMB-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.75
Rot. Bonds3

About 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid

4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 78980391) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID78980391
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESN#Cc1ccccc1S(=O)(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H12N2O4S2/c13-7-9-3-1-2-4-11(9)20(17,18)14-5-6-19-8-10(14)12(15)16/h1-4,10H,5-6,8H2,(H,15,16)
InChIKeyXCOZJCGTGXMFMB-UHFFFAOYSA-N
XLogP0.75
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 56999526
4-(2,3-dichlorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980477
1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422134
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 71419679
4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979783
1-(2-cyanophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742375
4-(4-chloro-2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980358
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxamide
CID 75443822
4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979824
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24705125

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 78980391) is 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid is N#Cc1ccccc1S(=O)(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is XCOZJCGTGXMFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c13-7-9-3-1-2-4-11(9)20(17,18)14-5-6-19-8-10(14)12(15)16/h1-4,10H,5-6,8H2,(H,15,16).
What are the key properties of 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid?
4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).