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

C13H19NO5S — CID 63311717

IUPACmethyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cccc(CO)c1
InChIInChI=1S/C13H19NO5S/c1-19-13(16)6-3-7-20(17,18)14-9-11-4-2-5-12(8-11)10-15/h2,4-5,8,14-15H,3,6-7,9-10H2,1H3
InChIKeyUZVVCCQDWVNVNV-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.55
Rot. Bonds8

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

methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate (PubChem CID 63311717) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
PubChem CID63311717
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1cccc(CO)c1
InChIInChI=1S/C13H19NO5S/c1-19-13(16)6-3-7-20(17,18)14-9-11-4-2-5-12(8-11)10-15/h2,4-5,8,14-15H,3,6-7,9-10H2,1H3
InChIKeyUZVVCCQDWVNVNV-UHFFFAOYSA-N
XLogP0.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 75387120
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
CID 107232004
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate
CID 63311718
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
N-[(3-hydroxyphenyl)methyl]-3-methoxypropane-1-sulfonamide
CID 63290144
4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
CID 54951855
methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
CID 78991617
[3-[(2-methoxyethylsulfamoylamino)methyl]phenyl]methanol
CID 114815669
methyl 4-[(4,5-dimethylthiophen-2-yl)methylsulfamoyl]butanoate
CID 65246530
methyl 4-(1,2-oxazol-3-ylmethylsulfamoyl)butanoate
CID 79477880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate (CID 63311717) is methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCc1cccc(CO)c1.
What is the InChIKey of methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate?
The InChIKey is UZVVCCQDWVNVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-19-13(16)6-3-7-20(17,18)14-9-11-4-2-5-12(8-11)10-15/h2,4-5,8,14-15H,3,6-7,9-10H2,1H3.
What are the key properties of methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate?
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate has a molecular weight of 301.36 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate is sourced from PubChem (CID 63311717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).