methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate

C20H19NO4S — CID 95045239

IUPACmethyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C20H19NO4S/c1-25-20(22)17-11-9-15(10-12-17)14-26(23,24)21-13-18-7-4-6-16-5-2-3-8-19(16)18/h2-12,21H,13-14H2,1H3
InChIKeyLBHMTBWJNWQCGK-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.25
Rot. Bonds6

About methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate

methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate (PubChem CID 95045239) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
PubChem CID95045239
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namemethyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCc2cccc3ccccc23)cc1
InChIInChI=1S/C20H19NO4S/c1-25-20(22)17-11-9-15(10-12-17)14-26(23,24)21-13-18-7-4-6-16-5-2-3-8-19(16)18/h2-12,21H,13-14H2,1H3
InChIKeyLBHMTBWJNWQCGK-UHFFFAOYSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
CID 69182504
methyl 4-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]benzoate
CID 5393689
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178736
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348

Frequently Asked Questions

What is the IUPAC name of methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate (CID 95045239) is methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)NCc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate?
The InChIKey is LBHMTBWJNWQCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-25-20(22)17-11-9-15(10-12-17)14-26(23,24)21-13-18-7-4-6-16-5-2-3-8-19(16)18/h2-12,21H,13-14H2,1H3.
What are the key properties of methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate?
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate has a molecular weight of 369.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate is sourced from PubChem (CID 95045239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).