2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate

C22H21NO5S — CID 7571434

IUPAC2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
SMILESCc1cccc(OCCOC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C22H21NO5S/c1-17-7-5-10-20(15-17)27-13-14-28-22(24)18-8-6-9-19(16-18)23-29(25,26)21-11-3-2-4-12-21/h2-12,15-16,23H,13-14H2,1H3
InChIKeyWMQQQXRVPOPCKA-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.03
Rot. Bonds8

About 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate

2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate (PubChem CID 7571434) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
PubChem CID7571434
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
SMILESCc1cccc(OCCOC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C22H21NO5S/c1-17-7-5-10-20(15-17)27-13-14-28-22(24)18-8-6-9-19(16-18)23-29(25,26)21-11-3-2-4-12-21/h2-12,15-16,23H,13-14H2,1H3
InChIKeyWMQQQXRVPOPCKA-UHFFFAOYSA-N
XLogP4.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 7829861
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
(5-methyl-1,2-oxazol-3-yl)methyl 3-(benzenesulfonamido)benzoate
CID 8015603
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate (CID 7571434) is 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate is Cc1cccc(OCCOC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
The InChIKey is WMQQQXRVPOPCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-17-7-5-10-20(15-17)27-13-14-28-22(24)18-8-6-9-19(16-18)23-29(25,26)21-11-3-2-4-12-21/h2-12,15-16,23H,13-14H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate has a molecular weight of 411.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate is sourced from PubChem (CID 7571434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).