2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid

C16H21NO6S — CID 119248779

IUPAC2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C16H21NO6S/c1-2-9-24(21,22)14-6-4-3-5-13(14)16(20)17-7-8-23-12(11-17)10-15(18)19/h3-6,12H,2,7-11H2,1H3,(H,18,19)
InChIKeyDVCKDJSLHCTARV-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.19
Rot. Bonds6

About 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid

2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid (PubChem CID 119248779) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid
PubChem CID119248779
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C16H21NO6S/c1-2-9-24(21,22)14-6-4-3-5-13(14)16(20)17-7-8-23-12(11-17)10-15(18)19/h3-6,12H,2,7-11H2,1H3,(H,18,19)
InChIKeyDVCKDJSLHCTARV-UHFFFAOYSA-N
XLogP1.19
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-ethylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248776
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 66421162
(2,2-dimethylmorpholin-4-yl)-(2-propylsulfonylphenyl)methanone
CID 35025063
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
2-[(2S)-4-[2-(2-phenylethyl)benzoyl]morpholin-2-yl]acetic acid
CID 124702643
2-[4-(2-methylquinoline-8-carbonyl)morpholin-2-yl]acetic acid
CID 120527700
2-[(2R)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 125134078
2-[4-(2-ethoxy-3-fluorobenzoyl)morpholin-2-yl]acetic acid
CID 119247688
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
2-[4-(2-prop-2-enoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248384
2-[(2R)-4-(2-pyrazol-1-ylbenzoyl)morpholin-2-yl]acetic acid
CID 124704985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid (CID 119248779) is 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid is CCCS(=O)(=O)c1ccccc1C(=O)N1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid?
The InChIKey is DVCKDJSLHCTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-2-9-24(21,22)14-6-4-3-5-13(14)16(20)17-7-8-23-12(11-17)10-15(18)19/h3-6,12H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid?
2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid has a molecular weight of 355.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 119248779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).