methyl 4-[(3-formylphenyl)sulfamoyl]butanoate

C12H15NO5S — CID 106913005

IUPACmethyl 4-[(3-formylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C12H15NO5S/c1-18-12(15)6-3-7-19(16,17)13-11-5-2-4-10(8-11)9-14/h2,4-5,8-9,13H,3,6-7H2,1H3
InChIKeyRXFAYZRPFIFLEE-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.19
Rot. Bonds7

About methyl 4-[(3-formylphenyl)sulfamoyl]butanoate

methyl 4-[(3-formylphenyl)sulfamoyl]butanoate (PubChem CID 106913005) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 4-[(3-formylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-formylphenyl)sulfamoyl]butanoate
PubChem CID106913005
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 4-[(3-formylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C12H15NO5S/c1-18-12(15)6-3-7-19(16,17)13-11-5-2-4-10(8-11)9-14/h2,4-5,8-9,13H,3,6-7H2,1H3
InChIKeyRXFAYZRPFIFLEE-UHFFFAOYSA-N
XLogP1.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-formylphenyl)sulfamoyl]acetate
CID 106913056
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
N-(3-formylphenyl)butane-1-sulfonamide
CID 87474452
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
CID 61460208
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 4-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]butanoate
CID 61460424
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-formylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-formylphenyl)sulfamoyl]butanoate (CID 106913005) is methyl 4-[(3-formylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-formylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-formylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cccc(C=O)c1.
What is the InChIKey of methyl 4-[(3-formylphenyl)sulfamoyl]butanoate?
The InChIKey is RXFAYZRPFIFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-18-12(15)6-3-7-19(16,17)13-11-5-2-4-10(8-11)9-14/h2,4-5,8-9,13H,3,6-7H2,1H3.
What are the key properties of methyl 4-[(3-formylphenyl)sulfamoyl]butanoate?
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate has a molecular weight of 285.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-formylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 106913005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).