methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate

C16H17NO5S — CID 3685003

IUPACmethyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1cc(CO)ccc1C
InChIInChI=1S/C16H17NO5S/c1-11-7-8-12(10-18)9-14(11)17-23(20,21)15-6-4-3-5-13(15)16(19)22-2/h3-9,17-18H,10H2,1-2H3
InChIKeyIRDOYMROWBSMHW-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate

methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate (PubChem CID 3685003) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
PubChem CID3685003
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Namemethyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1cc(CO)ccc1C
InChIInChI=1S/C16H17NO5S/c1-11-7-8-12(10-18)9-14(11)17-23(20,21)15-6-4-3-5-13(15)16(19)22-2/h3-9,17-18H,10H2,1-2H3
InChIKeyIRDOYMROWBSMHW-UHFFFAOYSA-N
XLogP2.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[5-(hydroxymethyl)-2-methylphenyl]benzenesulfonamide
CID 111444701
methyl 2-[(4-iodo-2-methylphenyl)sulfamoyl]benzoate
CID 5102720
N-[5-(hydroxymethyl)-2-methylphenyl]quinoline-8-sulfonamide
CID 3338850
5-bromo-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 3825537
methyl 2-[(2-methoxy-5-methylphenyl)sulfamoyl]benzoate
CID 7939248
methyl 2-[(2-methoxyphenyl)sulfonylamino]benzoate
CID 110757322
methyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]benzoate
CID 27242666
2-hydroxy-N-[5-(hydroxymethyl)-2-methylphenyl]-5-methylbenzenesulfonamide
CID 56794472
4-fluoro-N-[5-(hydroxymethyl)-2-methylphenyl]-2-methylbenzenesulfonamide
CID 111444685
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate (CID 3685003) is methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1cc(CO)ccc1C.
What is the InChIKey of methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate?
The InChIKey is IRDOYMROWBSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-11-7-8-12(10-18)9-14(11)17-23(20,21)15-6-4-3-5-13(15)16(19)22-2/h3-9,17-18H,10H2,1-2H3.
What are the key properties of methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate?
methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate has a molecular weight of 335.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate is sourced from PubChem (CID 3685003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).