methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate

C19H23NO4S — CID 46771538

IUPACmethyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
SMILESCCC(NS(=O)(=O)Cc1ccc(C(=O)OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-4-18(16-9-5-14(2)6-10-16)20-25(22,23)13-15-7-11-17(12-8-15)19(21)24-3/h5-12,18,20H,4,13H2,1-3H3
InChIKeyWTDKUUXQIBIDAK-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.35
Rot. Bonds7

About methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate

methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate (PubChem CID 46771538) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
PubChem CID46771538
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
SMILESCCC(NS(=O)(=O)Cc1ccc(C(=O)OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-4-18(16-9-5-14(2)6-10-16)20-25(22,23)13-15-7-11-17(12-8-15)19(21)24-3/h5-12,18,20H,4,13H2,1-3H3
InChIKeyWTDKUUXQIBIDAK-UHFFFAOYSA-N
XLogP3.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
CID 93486713
methyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]benzoate
CID 9297354
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
CID 92646898
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
N-[1-(4-methoxyphenyl)-3-methylbutyl]-1-(4-methylphenyl)methanesulfonamide
CID 46778569
(2R)-2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]propane-1-sulfonamide
CID 99843042
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate (CID 46771538) is methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate is CCC(NS(=O)(=O)Cc1ccc(C(=O)OC)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate?
The InChIKey is WTDKUUXQIBIDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-18(16-9-5-14(2)6-10-16)20-25(22,23)13-15-7-11-17(12-8-15)19(21)24-3/h5-12,18,20H,4,13H2,1-3H3.
What are the key properties of methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate?
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate has a molecular weight of 361.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate is sourced from PubChem (CID 46771538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).