2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate

C20H25NO5S — CID 2557330

IUPAC2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C20H25NO5S/c1-4-21(5-2)27(23,24)19-11-9-17(10-12-19)20(22)26-14-13-25-18-8-6-7-16(3)15-18/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyIFFVHLRJNQPRHN-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.26
Rot. Bonds9

About 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate

2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate (PubChem CID 2557330) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
PubChem CID2557330
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C20H25NO5S/c1-4-21(5-2)27(23,24)19-11-9-17(10-12-19)20(22)26-14-13-25-18-8-6-7-16(3)15-18/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyIFFVHLRJNQPRHN-UHFFFAOYSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 7829861
2-(4-fluorophenoxy)ethyl 3-(diethylsulfamoyl)benzoate
CID 7970040
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
N-[5-(diethylsulfamoyl)-2-methylphenyl]-4-(3-methylphenoxy)butanamide
CID 4794318
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545764
2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722379
2-chloro-5-(diethylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 42575730
N-ethyl-4-(2-methoxyethoxy)-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 55676521
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(3-methylphenoxy)propanamide
CID 24643917

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate (CID 2557330) is 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate?
The InChIKey is IFFVHLRJNQPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-4-21(5-2)27(23,24)19-11-9-17(10-12-19)20(22)26-14-13-25-18-8-6-7-16(3)15-18/h6-12,15H,4-5,13-14H2,1-3H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate?
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate has a molecular weight of 391.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).