2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate

C18H18ClNO4S — CID 18098555

IUPAC2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESC=C(C)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H18ClNO4S/c1-13(2)12-24-18(21)15-8-9-16(19)17(10-15)25(22,23)20-11-14-6-4-3-5-7-14/h3-10,20H,1,11-12H2,2H3
InChIKeyYBGOADBSUQYINQ-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.55
Rot. Bonds7

About 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate

2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 18098555) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID18098555
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESC=C(C)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H18ClNO4S/c1-13(2)12-24-18(21)15-8-9-16(19)17(10-15)25(22,23)20-11-14-6-4-3-5-7-14/h3-10,20H,1,11-12H2,2H3
InChIKeyYBGOADBSUQYINQ-UHFFFAOYSA-N
XLogP3.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 18098555) is 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate is C=C(C)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is YBGOADBSUQYINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-13(2)12-24-18(21)15-8-9-16(19)17(10-15)25(22,23)20-11-14-6-4-3-5-7-14/h3-10,20H,1,11-12H2,2H3.
What are the key properties of 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate?
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 379.87 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 18098555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).