methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate

C17H23NO5S — CID 2194333

IUPACmethyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C17H23NO5S/c1-22-17(19)13-23-15-7-9-16(10-8-15)24(20,21)18-12-11-14-5-3-2-4-6-14/h5,7-10,18H,2-4,6,11-13H2,1H3
InChIKeyHJVUKVXCNQHZHU-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.41
Rot. Bonds8

About methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate

methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate (PubChem CID 2194333) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate
PubChem CID2194333
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C17H23NO5S/c1-22-17(19)13-23-15-7-9-16(10-8-15)24(20,21)18-12-11-14-5-3-2-4-6-14/h5,7-10,18H,2-4,6,11-13H2,1H3
InChIKeyHJVUKVXCNQHZHU-UHFFFAOYSA-N
XLogP2.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate (CID 2194333) is methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate?
The InChIKey is HJVUKVXCNQHZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-22-17(19)13-23-15-7-9-16(10-8-15)24(20,21)18-12-11-14-5-3-2-4-6-14/h5,7-10,18H,2-4,6,11-13H2,1H3.
What are the key properties of methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate?
methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate has a molecular weight of 353.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenoxy]acetate is sourced from PubChem (CID 2194333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).