3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid

C20H23NO5S — CID 56599118

IUPAC3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1ccccc1S(=O)(=O)c1ccc(C2CN(CCC(=O)O)CCO2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-4-2-3-5-19(15)27(24,25)17-8-6-16(7-9-17)18-14-21(12-13-26-18)11-10-20(22)23/h2-9,18H,10-14H2,1H3,(H,22,23)
InChIKeyYABPSFBAKMZUIV-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.68
Rot. Bonds6

About 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid

3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid (PubChem CID 56599118) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
PubChem CID56599118
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1ccccc1S(=O)(=O)c1ccc(C2CN(CCC(=O)O)CCO2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-4-2-3-5-19(15)27(24,25)17-8-6-16(7-9-17)18-14-21(12-13-26-18)11-10-20(22)23/h2-9,18H,10-14H2,1H3,(H,22,23)
InChIKeyYABPSFBAKMZUIV-UHFFFAOYSA-N
XLogP2.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66654276
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653953
3-[2-[4-[(2-chloro-3-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032676
3-[2-[4-(2-methoxyphenoxy)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653995
4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine
CID 172795618
3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
CID 124564163
3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid
CID 51002386
3-[2-(4-naphthalen-1-yloxyphenyl)morpholin-4-yl]propanoic acid
CID 56597204

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid (CID 56599118) is 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid is Cc1ccccc1S(=O)(=O)c1ccc(C2CN(CCC(=O)O)CCO2)cc1.
What is the InChIKey of 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid?
The InChIKey is YABPSFBAKMZUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-4-2-3-5-19(15)27(24,25)17-8-6-16(7-9-17)18-14-21(12-13-26-18)11-10-20(22)23/h2-9,18H,10-14H2,1H3,(H,22,23).
What are the key properties of 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid has a molecular weight of 389.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 56599118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).