(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C21H18ClNO4S — CID 2667235

IUPAC(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO4S/c1-15-6-10-18(11-7-15)23(2)28(25,26)20-5-3-4-16(14-20)21(24)27-19-12-8-17(22)9-13-19/h3-14H,1-2H3
InChIKeyZQDGGOOTAREHFO-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.69
Rot. Bonds5

About (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2667235) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2667235
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H18ClNO4S/c1-15-6-10-18(11-7-15)23(2)28(25,26)20-5-3-4-16(14-20)21(24)27-19-12-8-17(22)9-13-19/h3-14H,1-2H3
InChIKeyZQDGGOOTAREHFO-UHFFFAOYSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.69
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

methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 7901124
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604550
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
3-[methyl-(4-methylphenyl)sulfamoyl]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 38448547
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate
CID 26203223

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2667235) is (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is ZQDGGOOTAREHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-15-6-10-18(11-7-15)23(2)28(25,26)20-5-3-4-16(14-20)21(24)27-19-12-8-17(22)9-13-19/h3-14H,1-2H3.
What are the key properties of (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 415.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2667235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).