methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate

C13H17NO4S — CID 115628671

IUPACmethyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
SMILESC/C=C/CCNS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H17NO4S/c1-3-4-5-9-14-19(16,17)12-8-6-7-11(10-12)13(15)18-2/h3-4,6-8,10,14H,5,9H2,1-2H3/b4-3+
InChIKeyGANCMLKHAYPNHJ-ONEGZZNKSA-N
MW283.35 g/mol
LogP1.72
Rot. Bonds6

About methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate

methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate (PubChem CID 115628671) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
PubChem CID115628671
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
SMILESC/C=C/CCNS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H17NO4S/c1-3-4-5-9-14-19(16,17)12-8-6-7-11(10-12)13(15)18-2/h3-4,6-8,10,14H,5,9H2,1-2H3/b4-3+
InChIKeyGANCMLKHAYPNHJ-ONEGZZNKSA-N
XLogP1.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
methyl 3-[2-(2-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 100552162
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate (CID 115628671) is methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate is C/C=C/CCNS(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate?
The InChIKey is GANCMLKHAYPNHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-4-5-9-14-19(16,17)12-8-6-7-11(10-12)13(15)18-2/h3-4,6-8,10,14H,5,9H2,1-2H3/b4-3+.
What are the key properties of methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate?
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate has a molecular weight of 283.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate is sourced from PubChem (CID 115628671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).