(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C22H21NO5S — CID 7901124

IUPAC(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3cccc(C)c3)c2)cc1
InChIInChI=1S/C22H21NO5S/c1-16-6-4-8-20(14-16)28-22(24)17-7-5-9-21(15-17)29(25,26)23(2)18-10-12-19(27-3)13-11-18/h4-15H,1-3H3
InChIKeyDQTUKSPAPOZQMR-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.05
Rot. Bonds6

About (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 7901124) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID7901124
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3cccc(C)c3)c2)cc1
InChIInChI=1S/C22H21NO5S/c1-16-6-4-8-20(14-16)28-22(24)17-7-5-9-21(15-17)29(25,26)23(2)18-10-12-19(27-3)13-11-18/h4-15H,1-3H3
InChIKeyDQTUKSPAPOZQMR-UHFFFAOYSA-N
XLogP4.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-methylbenzamide
CID 51156149
3-(benzamidocarbamoyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 2572195
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
3-hydroxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 81258864
furan-2-ylmethyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2683151
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
N-cyclohexyl-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2598297

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 7901124) is (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3cccc(C)c3)c2)cc1.
What is the InChIKey of (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is DQTUKSPAPOZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-6-4-8-20(14-16)28-22(24)17-7-5-9-21(15-17)29(25,26)23(2)18-10-12-19(27-3)13-11-18/h4-15H,1-3H3.
What are the key properties of (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 411.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 7901124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).