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

C17H19NO6S — CID 8722340

IUPACbenzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C17H19NO6S/c1-18(23-3)25(20,21)16-11-14(9-10-15(16)22-2)17(19)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyMARUBYFSOWKQKB-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.23
Rot. Bonds7

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

benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722340) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722340
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Namebenzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C17H19NO6S/c1-18(23-3)25(20,21)16-11-14(9-10-15(16)22-2)17(19)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyMARUBYFSOWKQKB-UHFFFAOYSA-N
XLogP2.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973287
2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722379
2-ethoxyethyl 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
CID 24530085
(3-fluorophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722291
2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722382
(5-methyl-1,2-oxazol-3-yl)methyl 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
CID 28577191
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 18267673
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
CID 166397408
(2-phenyl-1,3-oxazol-4-yl)methyl 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
CID 42983666

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722340) is benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCc2ccccc2)cc1S(=O)(=O)N(C)OC.
What is the InChIKey of benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is MARUBYFSOWKQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-18(23-3)25(20,21)16-11-14(9-10-15(16)22-2)17(19)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 365.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).