4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid

C19H21NO5S — CID 142671079

IUPAC4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid
SMILESO=C([C@H](Cc1ccc(S(=O)(=O)O)cc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C19H21NO5S/c21-19(20-10-12-25-13-11-20)18(16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)26(22,23)24/h1-9,18H,10-14H2,(H,22,23,24)/t18-/m1/s1
InChIKeySTQMUNLLDAPOLR-GOSISDBHSA-N
MW375.45 g/mol
LogP2.12
Rot. Bonds5

About 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid

4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid (PubChem CID 142671079) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid
PubChem CID142671079
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid
SMILESO=C([C@H](Cc1ccc(S(=O)(=O)O)cc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C19H21NO5S/c21-19(20-10-12-25-13-11-20)18(16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)26(22,23)24/h1-9,18H,10-14H2,(H,22,23,24)/t18-/m1/s1
InChIKeySTQMUNLLDAPOLR-GOSISDBHSA-N
XLogP2.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
(5S)-6-morpholin-4-yl-6-oxo-5-phenylhexanamide
CID 67937720
3-(4-hydroxyphenyl)-2-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 137342713
2-chloro-1-morpholin-4-yl-4-phenylpentan-1-one
CID 55047533
2-chloro-1-morpholin-4-yl-4-phenylbutan-1-one
CID 62880416
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid?
The IUPAC name of 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid (CID 142671079) is 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid is O=C([C@H](Cc1ccc(S(=O)(=O)O)cc1)c1ccccc1)N1CCOCC1.
What is the InChIKey of 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid?
The InChIKey is STQMUNLLDAPOLR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-19(20-10-12-25-13-11-20)18(16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)26(22,23)24/h1-9,18H,10-14H2,(H,22,23,24)/t18-/m1/s1.
What are the key properties of 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid?
4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid has a molecular weight of 375.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid is sourced from PubChem (CID 142671079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).