2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid

C21H25NO6S — CID 141041745

IUPAC2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid
SMILESCOc1cccc(-c2ccccc2)c1S(=O)(=O)CNC1(CC(=O)O)CCOCC1
InChIInChI=1S/C21H25NO6S/c1-27-18-9-5-8-17(16-6-3-2-4-7-16)20(18)29(25,26)15-22-21(14-19(23)24)10-12-28-13-11-21/h2-9,22H,10-15H2,1H3,(H,23,24)
InChIKeyQIKZNCRYNCZMPI-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.71
Rot. Bonds8

About 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid

2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid (PubChem CID 141041745) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid
PubChem CID141041745
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid
SMILESCOc1cccc(-c2ccccc2)c1S(=O)(=O)CNC1(CC(=O)O)CCOCC1
InChIInChI=1S/C21H25NO6S/c1-27-18-9-5-8-17(16-6-3-2-4-7-16)20(18)29(25,26)15-22-21(14-19(23)24)10-12-28-13-11-21/h2-9,22H,10-15H2,1H3,(H,23,24)
InChIKeyQIKZNCRYNCZMPI-UHFFFAOYSA-N
XLogP2.71
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid (CID 141041745) is 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid is COc1cccc(-c2ccccc2)c1S(=O)(=O)CNC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid?
The InChIKey is QIKZNCRYNCZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-27-18-9-5-8-17(16-6-3-2-4-7-16)20(18)29(25,26)15-22-21(14-19(23)24)10-12-28-13-11-21/h2-9,22H,10-15H2,1H3,(H,23,24).
What are the key properties of 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid?
2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid has a molecular weight of 419.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 141041745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).