methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate

C18H21NO5S — CID 31769281

IUPACmethyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCOc2cccc(C)c2)c1
InChIInChI=1S/C18H21NO5S/c1-14-6-3-8-16(12-14)24-11-5-10-19-25(21,22)17-9-4-7-15(13-17)18(20)23-2/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3
InChIKeyOZGVPDLLKNGFQT-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.53
Rot. Bonds8

About methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate

methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate (PubChem CID 31769281) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
PubChem CID31769281
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCOc2cccc(C)c2)c1
InChIInChI=1S/C18H21NO5S/c1-14-6-3-8-16(12-14)24-11-5-10-19-25(21,22)17-9-4-7-15(13-17)18(20)23-2/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3
InChIKeyOZGVPDLLKNGFQT-UHFFFAOYSA-N
XLogP2.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 35317371
3-[(3-acetylphenyl)sulfonylamino]-N-[3-(3-methylphenoxy)propyl]propanamide
CID 30947686
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-[2-(2-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 100552162
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate
CID 100759392
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
3-(3-methoxypropylsulfamoyl)benzoate
CID 36691372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate (CID 31769281) is methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCCCOc2cccc(C)c2)c1.
What is the InChIKey of methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
The InChIKey is OZGVPDLLKNGFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-14-6-3-8-16(12-14)24-11-5-10-19-25(21,22)17-9-4-7-15(13-17)18(20)23-2/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3.
What are the key properties of methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate has a molecular weight of 363.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate is sourced from PubChem (CID 31769281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).