2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C21H27NO6S — CID 7753630

IUPAC2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C21H27NO6S/c1-5-26-18-9-11-19(12-10-18)27-13-14-28-21(23)17-7-6-8-20(15-17)29(24,25)22(4)16(2)3/h6-12,15-16H,5,13-14H2,1-4H3
InChIKeyLQPPURYLQUKEIQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.35
Rot. Bonds10

About 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate

2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7753630) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7753630
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C21H27NO6S/c1-5-26-18-9-11-19(12-10-18)27-13-14-28-21(23)17-7-6-8-20(15-17)29(24,25)22(4)16(2)3/h6-12,15-16H,5,13-14H2,1-4H3
InChIKeyLQPPURYLQUKEIQ-UHFFFAOYSA-N
XLogP3.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753616
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
2-(4-fluorophenoxy)ethyl 3-(diethylsulfamoyl)benzoate
CID 7970040
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753639
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 8961302
(4,5-dimethoxy-2-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753719
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7753630) is 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is LQPPURYLQUKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-5-26-18-9-11-19(12-10-18)27-13-14-28-21(23)17-7-6-8-20(15-17)29(24,25)22(4)16(2)3/h6-12,15-16H,5,13-14H2,1-4H3.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 421.52 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7753630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).