4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid

C20H23NO6S — CID 141041747

IUPAC4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid
SMILESCOc1cccc(-c2ccccc2)c1S(=O)(=O)CNC1(C(=O)O)CCOCC1
InChIInChI=1S/C20H23NO6S/c1-26-17-9-5-8-16(15-6-3-2-4-7-15)18(17)28(24,25)14-21-20(19(22)23)10-12-27-13-11-20/h2-9,21H,10-14H2,1H3,(H,22,23)
InChIKeyDCAUTWYKWMVOFX-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.32
Rot. Bonds7

About 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid

4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid (PubChem CID 141041747) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid
PubChem CID141041747
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid
SMILESCOc1cccc(-c2ccccc2)c1S(=O)(=O)CNC1(C(=O)O)CCOCC1
InChIInChI=1S/C20H23NO6S/c1-26-17-9-5-8-16(15-6-3-2-4-7-15)18(17)28(24,25)14-21-20(19(22)23)10-12-27-13-11-20/h2-9,21H,10-14H2,1H3,(H,22,23)
InChIKeyDCAUTWYKWMVOFX-UHFFFAOYSA-N
XLogP2.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid (CID 141041747) is 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid is COc1cccc(-c2ccccc2)c1S(=O)(=O)CNC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid?
The InChIKey is DCAUTWYKWMVOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-26-17-9-5-8-16(15-6-3-2-4-7-15)18(17)28(24,25)14-21-20(19(22)23)10-12-27-13-11-20/h2-9,21H,10-14H2,1H3,(H,22,23).
What are the key properties of 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid?
4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 141041747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).