2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid

C15H19NO6S — CID 119214917

IUPAC2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C15H19NO6S/c1-23(20,21)12-4-2-11(3-5-12)14(19)16-15(10-13(17)18)6-8-22-9-7-15/h2-5H,6-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyMVIJIWLSQNHNNT-UHFFFAOYSA-N
MW341.38 g/mol
LogP0.84
Rot. Bonds5

About 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid

2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid (PubChem CID 119214917) has the molecular formula C15H19NO6S and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
PubChem CID119214917
Molecular FormulaC15H19NO6S
Molecular Weight341.38 g/mol
Exact Mass341.09
IUPAC Name2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C15H19NO6S/c1-23(20,21)12-4-2-11(3-5-12)14(19)16-15(10-13(17)18)6-8-22-9-7-15/h2-5H,6-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyMVIJIWLSQNHNNT-UHFFFAOYSA-N
XLogP0.84
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
CID 120521612
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214834
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[4-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 120521387
[4-(4-methylsulfonylanilino)oxan-4-yl]methanol
CID 106299965
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
2-[4-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]oxan-4-yl]acetic acid
CID 119214743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid (CID 119214917) is 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid is CS(=O)(=O)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1.
What is the InChIKey of 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid?
The InChIKey is MVIJIWLSQNHNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-23(20,21)12-4-2-11(3-5-12)14(19)16-15(10-13(17)18)6-8-22-9-7-15/h2-5H,6-10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid?
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid has a molecular weight of 341.38 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).