methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate

C22H27NO6S — CID 141041748

IUPACmethyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate
SMILESCOC(=O)CC1(NCS(=O)(=O)c2c(OC)cccc2-c2ccccc2)CCOCC1
InChIInChI=1S/C22H27NO6S/c1-27-19-10-6-9-18(17-7-4-3-5-8-17)21(19)30(25,26)16-23-22(15-20(24)28-2)11-13-29-14-12-22/h3-10,23H,11-16H2,1-2H3
InChIKeyVVBRGVMLYPJRJJ-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.80
Rot. Bonds8

About methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate

methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate (PubChem CID 141041748) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate
PubChem CID141041748
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Namemethyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate
SMILESCOC(=O)CC1(NCS(=O)(=O)c2c(OC)cccc2-c2ccccc2)CCOCC1
InChIInChI=1S/C22H27NO6S/c1-27-19-10-6-9-18(17-7-4-3-5-8-17)21(19)30(25,26)16-23-22(15-20(24)28-2)11-13-29-14-12-22/h3-10,23H,11-16H2,1-2H3
InChIKeyVVBRGVMLYPJRJJ-UHFFFAOYSA-N
XLogP2.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-Methoxy-6-phenylphenyl)sulfonylmethylamino]-1-(2-phenylethyl)piperidin-4-yl]acetic acid
CID 141041742
2-[4-[(2-Methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetic acid
CID 141041745
4-[(2-Methoxy-6-phenylphenyl)sulfonylmethylamino]oxane-4-carboxylic acid
CID 141041747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate (CID 141041748) is methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate is COC(=O)CC1(NCS(=O)(=O)c2c(OC)cccc2-c2ccccc2)CCOCC1.
What is the InChIKey of methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate?
The InChIKey is VVBRGVMLYPJRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-27-19-10-6-9-18(17-7-4-3-5-8-17)21(19)30(25,26)16-23-22(15-20(24)28-2)11-13-29-14-12-22/h3-10,23H,11-16H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate?
methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate has a molecular weight of 433.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methoxy-6-phenylphenyl)sulfonylmethylamino]oxan-4-yl]acetate is sourced from PubChem (CID 141041748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).