ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate

C12H17NO5S — CID 63311718

IUPACethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NCc1cccc(CO)c1
InChIInChI=1S/C12H17NO5S/c1-2-18-12(15)9-19(16,17)13-7-10-4-3-5-11(6-10)8-14/h3-6,13-14H,2,7-9H2,1H3
InChIKeyQZXFNAKGROIGNV-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.16
Rot. Bonds7

About ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate

ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate (PubChem CID 63311718) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate
PubChem CID63311718
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NCc1cccc(CO)c1
InChIInChI=1S/C12H17NO5S/c1-2-18-12(15)9-19(16,17)13-7-10-4-3-5-11(6-10)8-14/h3-6,13-14H,2,7-9H2,1H3
InChIKeyQZXFNAKGROIGNV-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 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
4-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-2-methylbenzenesulfonamide
CID 107212459
methyl 2-(benzylsulfamoyl)acetate
CID 130159397
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 75387120
ethyl 2-(1H-pyrazol-5-ylmethylsulfamoyl)acetate
CID 61457429
[3-[(propan-2-ylsulfamoylamino)methyl]phenyl]methanol
CID 115969766
N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640
2-[(3-methoxyphenyl)methylsulfamoyl]acetic acid
CID 43361997
[3-[(2-methoxyethylsulfamoylamino)methyl]phenyl]methanol
CID 114815669
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate?
The IUPAC name of ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate (CID 63311718) is ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate is CCOC(=O)CS(=O)(=O)NCc1cccc(CO)c1.
What is the InChIKey of ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate?
The InChIKey is QZXFNAKGROIGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-2-18-12(15)9-19(16,17)13-7-10-4-3-5-11(6-10)8-14/h3-6,13-14H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate?
ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate 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 ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate is sourced from PubChem (CID 63311718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).