(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid

C14H17NO6S — CID 125118663

IUPAC(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO6S/c1-9-3-4-10(22(2,19)20)7-11(9)13(16)15-5-6-21-8-12(15)14(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyJIUDQTZJYFLYTL-LBPRGKRZSA-N
MW327.36 g/mol
LogP0.32
Rot. Bonds3

About (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid

(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid (PubChem CID 125118663) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid
PubChem CID125118663
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO6S/c1-9-3-4-10(22(2,19)20)7-11(9)13(16)15-5-6-21-8-12(15)14(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyJIUDQTZJYFLYTL-LBPRGKRZSA-N
XLogP0.32
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)morpholine-3-carboxylic acid
CID 119216310
(3R)-4-(2,5-dimethylfuran-3-carbonyl)morpholine-3-carboxylic acid
CID 124513696
(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125133041
4-(3,6-dimethylpyridazine-4-carbonyl)morpholine-3-carboxylic acid
CID 113439193
4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 115730889
(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 41273099
(3S)-4-(2-ethylbenzoyl)morpholine-3-carboxylic acid
CID 124596295
4-[4-(ethylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216316
4-[4-(propan-2-ylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216337
4-[4-(tert-butylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216050
(5-amino-2-methylphenyl)-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120623273
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid (CID 125118663) is (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid?
The InChIKey is JIUDQTZJYFLYTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-9-3-4-10(22(2,19)20)7-11(9)13(16)15-5-6-21-8-12(15)14(17)18/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid?
(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 125118663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).