methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate

C19H23NO7S — CID 55624593

IUPACmethyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate
SMILESCOCCOc1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)ccc1OC
InChIInChI=1S/C19H23NO7S/c1-13-5-6-14(19(21)26-4)11-18(13)28(22,23)20-15-7-8-16(25-3)17(12-15)27-10-9-24-2/h5-8,11-12,20H,9-10H2,1-4H3
InChIKeyABQBUHWMRXASDH-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.62
Rot. Bonds9

About methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate

methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate (PubChem CID 55624593) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate
PubChem CID55624593
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Namemethyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate
SMILESCOCCOc1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)ccc1OC
InChIInChI=1S/C19H23NO7S/c1-13-5-6-14(19(21)26-4)11-18(13)28(22,23)20-15-7-8-16(25-3)17(12-15)27-10-9-24-2/h5-8,11-12,20H,9-10H2,1-4H3
InChIKeyABQBUHWMRXASDH-UHFFFAOYSA-N
XLogP2.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]benzoic acid
CID 55624724
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
CID 47946553
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
2-methoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-nitrobenzenesulfonamide
CID 55895075
methyl 4-chloro-3-[[3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 4207135
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
N-(5-chloro-2-methoxyphenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate (CID 55624593) is methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate is COCCOc1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)ccc1OC.
What is the InChIKey of methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate?
The InChIKey is ABQBUHWMRXASDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-13-5-6-14(19(21)26-4)11-18(13)28(22,23)20-15-7-8-16(25-3)17(12-15)27-10-9-24-2/h5-8,11-12,20H,9-10H2,1-4H3.
What are the key properties of methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate?
methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate has a molecular weight of 409.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 55624593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).