2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid

C13H17NO5S2 — CID 81264881

IUPAC2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCOc1cccc(S(=O)(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C13H17NO5S2/c1-19-11-3-2-4-12(8-11)21(17,18)14-5-6-20-9-10(14)7-13(15)16/h2-4,8,10H,5-7,9H2,1H3,(H,15,16)
InChIKeySXOIQXXOYYPNML-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.28
Rot. Bonds5

About 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid

2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid (PubChem CID 81264881) has the molecular formula C13H17NO5S2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
PubChem CID81264881
Molecular FormulaC13H17NO5S2
Molecular Weight331.41 g/mol
Exact Mass331.05
IUPAC Name2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCOc1cccc(S(=O)(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C13H17NO5S2/c1-19-11-3-2-4-12(8-11)21(17,18)14-5-6-20-9-10(14)7-13(15)16/h2-4,8,10H,5-7,9H2,1H3,(H,15,16)
InChIKeySXOIQXXOYYPNML-UHFFFAOYSA-N
XLogP1.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443515
4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid
CID 139020353
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66445862
2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443907
2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443121
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid (CID 81264881) is 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid is COc1cccc(S(=O)(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The InChIKey is SXOIQXXOYYPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-19-11-3-2-4-12(8-11)21(17,18)14-5-6-20-9-10(14)7-13(15)16/h2-4,8,10H,5-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid has a molecular weight of 331.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 81264881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).