2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid

C17H23NO7S — CID 18689668

IUPAC2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2(COC(C)=O)C(=O)O)cc1
InChIInChI=1S/C17H23NO7S/c1-13(19)25-12-17(16(20)21)10-4-3-5-11-18(17)26(22,23)15-8-6-14(24-2)7-9-15/h6-9H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKeyZNHNWTFKUOKGOQ-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.65
Rot. Bonds6

About 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid

2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid (PubChem CID 18689668) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid
PubChem CID18689668
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2(COC(C)=O)C(=O)O)cc1
InChIInChI=1S/C17H23NO7S/c1-13(19)25-12-17(16(20)21)10-4-3-5-11-18(17)26(22,23)15-8-6-14(24-2)7-9-15/h6-9H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKeyZNHNWTFKUOKGOQ-UHFFFAOYSA-N
XLogP1.65
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid (CID 18689668) is 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid is COc1ccc(S(=O)(=O)N2CCCCCC2(COC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid?
The InChIKey is ZNHNWTFKUOKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-13(19)25-12-17(16(20)21)10-4-3-5-11-18(17)26(22,23)15-8-6-14(24-2)7-9-15/h6-9H,3-5,10-12H2,1-2H3,(H,20,21).
What are the key properties of 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid?
2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid is sourced from PubChem (CID 18689668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).