4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid

C15H19NO5S — CID 119216119

IUPAC4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
SMILESCC(C)S(=O)c1ccc(C(=O)N2CCOCC2C(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-10(2)22(20)12-5-3-11(4-6-12)14(17)16-7-8-21-9-13(16)15(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyQUVISWJKBDMXKN-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.13
Rot. Bonds4

About 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid

4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid (PubChem CID 119216119) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
PubChem CID119216119
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid
SMILESCC(C)S(=O)c1ccc(C(=O)N2CCOCC2C(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-10(2)22(20)12-5-3-11(4-6-12)14(17)16-7-8-21-9-13(16)15(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyQUVISWJKBDMXKN-UHFFFAOYSA-N
XLogP1.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(propan-2-ylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216337
4-[4-(butan-2-ylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119215860
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-[4-(cyclopropylcarbamoyl)benzoyl]morpholine-3-carboxylic acid
CID 120521870
4-(4-cyclohexylbenzoyl)morpholine-3-carboxylic acid
CID 119216482
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
4-[4-(ethylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216316
4-[4-(tert-butylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216050
4-(6-bromopyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 66462467
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
CID 167817659

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid (CID 119216119) is 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid is CC(C)S(=O)c1ccc(C(=O)N2CCOCC2C(=O)O)cc1.
What is the InChIKey of 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid?
The InChIKey is QUVISWJKBDMXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10(2)22(20)12-5-3-11(4-6-12)14(17)16-7-8-21-9-13(16)15(18)19/h3-6,10,13H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid?
4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylsulfinylbenzoyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 119216119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).