methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate

C12H17NO5S — CID 67529286

IUPACmethyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cc(CO)ccc1C(=O)OC
InChIInChI=1S/C12H17NO5S/c1-3-6-19(16,17)13-11-7-9(8-14)4-5-10(11)12(15)18-2/h4-5,7,13-14H,3,6,8H2,1-2H3
InChIKeyIKVYKIJFJHJGIN-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.12
Rot. Bonds6

About methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate

methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate (PubChem CID 67529286) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
PubChem CID67529286
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cc(CO)ccc1C(=O)OC
InChIInChI=1S/C12H17NO5S/c1-3-6-19(16,17)13-11-7-9(8-14)4-5-10(11)12(15)18-2/h4-5,7,13-14H,3,6,8H2,1-2H3
InChIKeyIKVYKIJFJHJGIN-UHFFFAOYSA-N
XLogP1.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
CID 57443332
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
3-[(5-fluoro-2-methoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 43716819
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
CID 88558706
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
CID 3685003
dimethyl 2-[2-(4-methoxyphenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518370
dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518567
methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
CID 91721090

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate?
The IUPAC name of methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate (CID 67529286) is methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate?
The canonical SMILES for methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cc(CO)ccc1C(=O)OC.
What is the InChIKey of methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate?
The InChIKey is IKVYKIJFJHJGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-6-19(16,17)13-11-7-9(8-14)4-5-10(11)12(15)18-2/h4-5,7,13-14H,3,6,8H2,1-2H3.
What are the key properties of methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate?
methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate has a molecular weight of 287.34 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate is sourced from PubChem (CID 67529286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).