(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid

C14H17NO5S — CID 106773963

IUPAC(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
SMILESC[C@@H]1COCCN1S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-11-10-20-9-8-15(11)21(18,19)13-5-2-12(3-6-13)4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-4+/t11-/m1/s1
InChIKeyLKKOGSVZCVFPIM-TZOMUSMUSA-N
MW311.36 g/mol
LogP1.19
Rot. Bonds4

About (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid

(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid (PubChem CID 106773963) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
PubChem CID106773963
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
SMILESC[C@@H]1COCCN1S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-11-10-20-9-8-15(11)21(18,19)13-5-2-12(3-6-13)4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-4+/t11-/m1/s1
InChIKeyLKKOGSVZCVFPIM-TZOMUSMUSA-N
XLogP1.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 43542460
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43542367
N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]morpholine-4-carboxamide
CID 110352396
N-cyclopentyl-4-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343683
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
1-methyl-4-[(3R)-3-methylmorpholin-4-yl]sulfonylpyrrole-2-carboxylic acid
CID 93044965
(3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51939603
(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 81154815
4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644635
N-butan-2-yl-4-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343681

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid (CID 106773963) is (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid is C[C@@H]1COCCN1S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid?
The InChIKey is LKKOGSVZCVFPIM-TZOMUSMUSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-11-10-20-9-8-15(11)21(18,19)13-5-2-12(3-6-13)4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-4+/t11-/m1/s1.
What are the key properties of (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid?
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 106773963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).