3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride

C19H22ClNO5S — CID 66654276

IUPAC3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCOC(c2ccccc2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H21NO5S.ClH/c21-19(22)10-11-20-12-13-25-17(14-20)16-8-4-5-9-18(16)26(23,24)15-6-2-1-3-7-15;/h1-9,17H,10-14H2,(H,21,22);1H
InChIKeyZHEAQYMSDZASMA-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.79
Rot. Bonds6

About 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride

3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride (PubChem CID 66654276) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
PubChem CID66654276
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCOC(c2ccccc2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H21NO5S.ClH/c21-19(22)10-11-20-12-13-25-17(14-20)16-8-4-5-9-18(16)26(23,24)15-6-2-1-3-7-15;/h1-9,17H,10-14H2,(H,21,22);1H
InChIKeyZHEAQYMSDZASMA-UHFFFAOYSA-N
XLogP2.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.79
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-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
CID 56599118
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
4-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]butanoic acid
CID 124564562
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032572
3-[2-[4-(2-methoxyphenoxy)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653995
3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
CID 124564163
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653953
3-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124704543
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride (CID 66654276) is 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCOC(c2ccccc2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
The InChIKey is ZHEAQYMSDZASMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S.ClH/c21-19(22)10-11-20-12-13-25-17(14-20)16-8-4-5-9-18(16)26(23,24)15-6-2-1-3-7-15;/h1-9,17H,10-14H2,(H,21,22);1H.
What are the key properties of 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride?
3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride has a molecular weight of 411.91 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66654276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).