4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid

C13H17NO5S2 — CID 78979746

IUPAC4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCSCC2C(=O)O)cc1C
InChIInChI=1S/C13H17NO5S2/c1-9-7-10(3-4-12(9)19-2)21(17,18)14-5-6-20-8-11(14)13(15)16/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyJCAQLOPOJOEQJO-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.19
Rot. Bonds4

About 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid

4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 78979746) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID78979746
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCSCC2C(=O)O)cc1C
InChIInChI=1S/C13H17NO5S2/c1-9-7-10(3-4-12(9)19-2)21(17,18)14-5-6-20-8-11(14)13(15)16/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyJCAQLOPOJOEQJO-UHFFFAOYSA-N
XLogP1.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361514
4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979783
4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979824
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
(4R)-3-(2-methoxy-5-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142127
[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
CID 49245479
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
[1-(4-methoxy-3-methylphenyl)sulfonylazepan-2-yl]methanol
CID 116636629
methyl 4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 68723865
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 71419679

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 78979746) is 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCSCC2C(=O)O)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is JCAQLOPOJOEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-9-7-10(3-4-12(9)19-2)21(17,18)14-5-6-20-8-11(14)13(15)16/h3-4,7,11H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).