(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate

C22H21NO6S — CID 71902045

IUPAC(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-23(27-2)30(25,26)21-10-6-9-18(15-21)22(24)29-20-13-11-19(12-14-20)28-16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3
InChIKeyZDHVSSOZGSICIG-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.67
Rot. Bonds8

About (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate

(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 71902045) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID71902045
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-23(27-2)30(25,26)21-10-6-9-18(15-21)22(24)29-20-13-11-19(12-14-20)28-16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3
InChIKeyZDHVSSOZGSICIG-UHFFFAOYSA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
(4-fluorophenyl)methyl 3-[methoxy(methyl)sulfamoyl]benzoate
CID 18199634
[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
CID 11123962
phenyl 3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoate
CID 2668410
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383357
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383358
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
phenyl 3-[(4-propylphenoxy)methyl]benzoate
CID 10736361
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
(4-methoxycarbonylphenyl) 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 8961302

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate (CID 71902045) is (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is ZDHVSSOZGSICIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-23(27-2)30(25,26)21-10-6-9-18(15-21)22(24)29-20-13-11-19(12-14-20)28-16-17-7-4-3-5-8-17/h3-15H,16H2,1-2H3.
What are the key properties of (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate?
(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 427.48 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 71902045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).