[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate

C21H19NO4S — CID 71904345

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-8-10-17(11-9-16)21(23)26-19-14-12-18(13-15-19)22(2)27(24,25)20-6-4-3-5-7-20/h3-15H,1-2H3
InChIKeyHZLGKXYAEUGMCY-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.04
Rot. Bonds5

About [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate

[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate (PubChem CID 71904345) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
PubChem CID71904345
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-8-10-17(11-9-16)21(23)26-19-14-12-18(13-15-19)22(2)27(24,25)20-6-4-3-5-7-20/h3-15H,1-2H3
InChIKeyHZLGKXYAEUGMCY-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18076744
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
[4-[benzenesulfonyl(methyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 7750186
[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
CID 18075166
[4-[benzenesulfonyl(methyl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 7921384

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate (CID 71904345) is [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate?
The InChIKey is HZLGKXYAEUGMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-16-8-10-17(11-9-16)21(23)26-19-14-12-18(13-15-19)22(2)27(24,25)20-6-4-3-5-7-20/h3-15H,1-2H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate has a molecular weight of 381.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate is sourced from PubChem (CID 71904345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).