methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate

C20H19ClN2O5S — CID 46853799

IUPACmethyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C20H19ClN2O5S/c1-27-20(24)16-10-19(29(25,26)23-12-14-6-3-2-4-7-14)17(21)11-18(16)22-13-15-8-5-9-28-15/h2-11,22-23H,12-13H2,1H3
InChIKeyMXHXLONRCSGSEY-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.81
Rot. Bonds8

About methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate

methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate (PubChem CID 46853799) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate
PubChem CID46853799
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Namemethyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C20H19ClN2O5S/c1-27-20(24)16-10-19(29(25,26)23-12-14-6-3-2-4-7-14)17(21)11-18(16)22-13-15-8-5-9-28-15/h2-11,22-23H,12-13H2,1H3
InChIKeyMXHXLONRCSGSEY-UHFFFAOYSA-N
XLogP3.81
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate (CID 46853799) is methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate is COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1.
What is the InChIKey of methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate?
The InChIKey is MXHXLONRCSGSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-27-20(24)16-10-19(29(25,26)23-12-14-6-3-2-4-7-14)17(21)11-18(16)22-13-15-8-5-9-28-15/h2-11,22-23H,12-13H2,1H3.
What are the key properties of methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate?
methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate has a molecular weight of 434.90 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylsulfamoyl)-4-chloro-2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 46853799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).