methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate

C12H17NO5S — CID 107232004

IUPACmethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H17NO5S/c1-18-12(15)6-7-19(16,17)13-8-10-2-4-11(9-14)5-3-10/h2-5,13-14H,6-9H2,1H3
InChIKeyNIEJFTCFVKTHHE-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.16
Rot. Bonds7

About methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate

methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate (PubChem CID 107232004) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
PubChem CID107232004
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H17NO5S/c1-18-12(15)6-7-19(16,17)13-8-10-2-4-11(9-14)5-3-10/h2-5,13-14H,6-9H2,1H3
InChIKeyNIEJFTCFVKTHHE-UHFFFAOYSA-N
XLogP0.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate
CID 54952544
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
CID 107229626
3-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 107232812
methyl 2-(benzylsulfamoyl)acetate
CID 130159397
4-[(4-methoxyphenyl)methylsulfamoyl]butanoic acid
CID 28513568
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
CID 18779052
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
CID 28513518
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate (CID 107232004) is methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCc1ccc(CO)cc1.
What is the InChIKey of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate?
The InChIKey is NIEJFTCFVKTHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-12(15)6-7-19(16,17)13-8-10-2-4-11(9-14)5-3-10/h2-5,13-14H,6-9H2,1H3.
What are the key properties of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate?
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate has a molecular weight of 287.34 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate is sourced from PubChem (CID 107232004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).