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

C19H21NO5S — CID 56599119

IUPAC3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C19H21NO5S/c21-19(22)10-11-20-12-13-25-18(14-20)15-6-8-17(9-7-15)26(23,24)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,22)
InChIKeyBQOBTLNBDHWAEG-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.37
Rot. Bonds6

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

3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid (PubChem CID 56599119) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
PubChem CID56599119
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
SMILESO=C(O)CCN1CCOC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C19H21NO5S/c21-19(22)10-11-20-12-13-25-18(14-20)15-6-8-17(9-7-15)26(23,24)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,22)
InChIKeyBQOBTLNBDHWAEG-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
CID 56599118
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-[2-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66654276
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[(2R)-2-[4-[(2-chlorophenyl)methylsulfanyl]phenyl]morpholin-4-yl]propanoic acid
CID 124564163
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
3-[2-[4-(2-methoxyphenoxy)phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653995
3-[2-(4-naphthalen-1-yloxyphenyl)morpholin-4-yl]propanoic acid
CID 56597204
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962
3-[2-[4-(4-methylphenyl)sulfanylphenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 66653953
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
N-[2-[(2S)-2-phenylmorpholin-4-yl]ethyl]benzenesulfonamide
CID 51866575

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid (CID 56599119) is 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid is O=C(O)CCN1CCOC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1.
What is the InChIKey of 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is BQOBTLNBDHWAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-19(22)10-11-20-12-13-25-18(14-20)15-6-8-17(9-7-15)26(23,24)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,22).
What are the key properties of 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 56599119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).