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

C15H21NO5S — CID 893834

IUPACmethyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21NO5S/c1-20-15(17)12-21-13-6-8-14(9-7-13)22(18,19)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeyFORIDRVYARBSNT-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.80
Rot. Bonds5

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

methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate (PubChem CID 893834) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate
PubChem CID893834
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21NO5S/c1-20-15(17)12-21-13-6-8-14(9-7-13)22(18,19)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeyFORIDRVYARBSNT-UHFFFAOYSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate (CID 893834) is methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate?
The InChIKey is FORIDRVYARBSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-20-15(17)12-21-13-6-8-14(9-7-13)22(18,19)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3.
What are the key properties of methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate?
methyl 2-[4-(azepan-1-ylsulfonyl)phenoxy]acetate has a molecular weight of 327.40 g/mol, XLogP of 1.80, 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)phenoxy]acetate is sourced from PubChem (CID 893834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).