(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate

C18H21NO6S — CID 55331142

IUPAC(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1cccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C18H21NO6S/c1-19(2)26(21,22)17-11-14(8-9-16(17)24-4)18(20)25-12-13-6-5-7-15(10-13)23-3/h5-11H,12H2,1-4H3
InChIKeyXQLVYFOYBFXKSR-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.31
Rot. Bonds7

About (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate

(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 55331142) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID55331142
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1cccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C18H21NO6S/c1-19(2)26(21,22)17-11-14(8-9-16(17)24-4)18(20)25-12-13-6-5-7-15(10-13)23-3/h5-11H,12H2,1-4H3
InChIKeyXQLVYFOYBFXKSR-UHFFFAOYSA-N
XLogP2.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973287
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
(3-methoxyphenyl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16619379
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973521
(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 40613741
(3-methoxyphenyl)methyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 16569929
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 17027721
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 18267673
[(Z)-pent-2-enyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 94448571

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 55331142) is (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1cccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is XQLVYFOYBFXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-19(2)26(21,22)17-11-14(8-9-16(17)24-4)18(20)25-12-13-6-5-7-15(10-13)23-3/h5-11H,12H2,1-4H3.
What are the key properties of (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 379.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55331142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).