methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate

C16H23NO5S — CID 972892

IUPACmethyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C16H23NO5S/c1-13-11-14(7-8-15(13)22-12-16(18)21-2)23(19,20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyZFKIAEMREJQORA-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.11
Rot. Bonds5

About methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate

methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate (PubChem CID 972892) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate
PubChem CID972892
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C16H23NO5S/c1-13-11-14(7-8-15(13)22-12-16(18)21-2)23(19,20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyZFKIAEMREJQORA-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-{[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyl}-4-piperidinecarboxylate
CID 1082976
Ethyl 4-{[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfonyl}-1-piperazinecarboxylate
CID 1092930
2-[4-[2-(1-Cyclohexenyl)ethylsulfamoyl]-2-methylphenoxy]acetic acid methyl ester
CID 2211650
Methyl [2-methyl-4-(morpholin-4-ylsulfonyl)phenoxy]acetate
CID 972838
Methyl [4-(1-azepanylsulfonyl)phenoxy]acetate
CID 893834
6-[(3-methylpiperidin-1-yl)sulfonyl]-2H-chromen-2-one
CID 2988085
[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 1092907
Azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 2992681
Methyl [2-methyl-4-(piperidin-1-ylsulfonyl)phenoxy]acetate
CID 1092927
[2-Methyl-4-(morpholin-4-ylsulfonyl)phenoxy]acetic acid
CID 6493581
6-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-2H-chromen-2-one
CID 2988457
(2-Methyl-4-sulfamoyl-phenoxy)-acetic acid
CID 6497085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate (CID 972892) is methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C.
What is the InChIKey of methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate?
The InChIKey is ZFKIAEMREJQORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-13-11-14(7-8-15(13)22-12-16(18)21-2)23(19,20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate?
methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate has a molecular weight of 341.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azepan-1-ylsulfonyl)-2-methylphenoxy]acetate is sourced from PubChem (CID 972892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).