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

C21H27NO5S — CID 2545764

IUPAC2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCCOc2ccc(C)cc2)ccc1C
InChIInChI=1S/C21H27NO5S/c1-5-22(6-2)28(24,25)20-15-18(10-9-17(20)4)21(23)27-14-13-26-19-11-7-16(3)8-12-19/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyCECQPEDJZFVHNU-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.57
Rot. Bonds9

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

2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2545764) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2545764
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCCOc2ccc(C)cc2)ccc1C
InChIInChI=1S/C21H27NO5S/c1-5-22(6-2)28(24,25)20-15-18(10-9-17(20)4)21(23)27-14-13-26-19-11-7-16(3)8-12-19/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyCECQPEDJZFVHNU-UHFFFAOYSA-N
XLogP3.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.57
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-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
2-(4-cyanophenoxy)ethyl 4-methyl-3-sulfamoylbenzoate
CID 25434917
4-butoxy-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 18205717
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
2-(4-fluorophenoxy)ethyl 3-(diethylsulfamoyl)benzoate
CID 7970040
3-(diethylsulfamoyl)-4-methyl-N-(4-methylphenyl)benzamide
CID 2876161
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 46607488
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2545764) is 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCCOc2ccc(C)cc2)ccc1C.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is CECQPEDJZFVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-22(6-2)28(24,25)20-15-18(10-9-17(20)4)21(23)27-14-13-26-19-11-7-16(3)8-12-19/h7-12,15H,5-6,13-14H2,1-4H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate?
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 405.52 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2545764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).