butyl 3-(4-sulfamoylphenyl)propanoate

C13H19NO4S — CID 35588023

IUPACbutyl 3-(4-sulfamoylphenyl)propanoate
SMILESCCCCOC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-2-3-10-18-13(15)9-6-11-4-7-12(8-5-11)19(14,16)17/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,14,16,17)
InChIKeyGTYKSIVWVOFCAT-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.61
Rot. Bonds7

About butyl 3-(4-sulfamoylphenyl)propanoate

butyl 3-(4-sulfamoylphenyl)propanoate (PubChem CID 35588023) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is butyl 3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(4-sulfamoylphenyl)propanoate
PubChem CID35588023
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Namebutyl 3-(4-sulfamoylphenyl)propanoate
SMILESCCCCOC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-2-3-10-18-13(15)9-6-11-4-7-12(8-5-11)19(14,16)17/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,14,16,17)
InChIKeyGTYKSIVWVOFCAT-UHFFFAOYSA-N
XLogP1.61
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-chlorophenyl)propanoate
CID 24808099
2-cyclopropylethyl 3-(4-sulfamoylphenyl)propanoate
CID 103714875
2-methylpentyl 3-(4-sulfamoylphenyl)propanoate
CID 103286166
butyl 4-sulfamoylbenzoate
CID 23274639
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65397522
4-nonylbenzenesulfonamide
CID 19845394
butyl 4-(4-aminophenyl)butanoate
CID 89374601
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
4-pentoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 17371674
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of butyl 3-(4-sulfamoylphenyl)propanoate (CID 35588023) is butyl 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for butyl 3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for butyl 3-(4-sulfamoylphenyl)propanoate is CCCCOC(=O)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of butyl 3-(4-sulfamoylphenyl)propanoate?
The InChIKey is GTYKSIVWVOFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-2-3-10-18-13(15)9-6-11-4-7-12(8-5-11)19(14,16)17/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,14,16,17).
What are the key properties of butyl 3-(4-sulfamoylphenyl)propanoate?
butyl 3-(4-sulfamoylphenyl)propanoate has a molecular weight of 285.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 35588023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).