2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid

C13H17NO5S — CID 43542002

IUPAC2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
SMILESCC1COCCN1S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-10-9-19-7-6-14(10)20(17,18)12-4-2-11(3-5-12)8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyJEOBIFMIWPWADZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.72
Rot. Bonds4

About 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid

2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid (PubChem CID 43542002) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
PubChem CID43542002
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
SMILESCC1COCCN1S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-10-9-19-7-6-14(10)20(17,18)12-4-2-11(3-5-12)8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyJEOBIFMIWPWADZ-UHFFFAOYSA-N
XLogP0.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43612964
2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
CID 106773963
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
benzyl N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]carbamate
CID 110352392
4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43542367
2-[4-(3-methylmorpholin-4-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43542000
N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]morpholine-4-carboxamide
CID 110352396
N-butan-2-yl-4-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343681
3-methyl-N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]butanamide
CID 110352359
N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]propane-1-sulfonamide
CID 110352399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid (CID 43542002) is 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid is CC1COCCN1S(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid?
The InChIKey is JEOBIFMIWPWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10-9-19-7-6-14(10)20(17,18)12-4-2-11(3-5-12)8-13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid?
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid is sourced from PubChem (CID 43542002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).