methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate

C23H22ClFN2O5S — CID 167444893

IUPACmethyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(Cl)cc2OC2CCCC2)c1F
InChIInChI=1S/C23H22ClFN2O5S/c1-31-23(28)17-9-8-16(13-6-7-13)22(21(17)25)33(29,30)27-19-10-14(12-26)18(24)11-20(19)32-15-4-2-3-5-15/h8-11,13,15,27H,2-7H2,1H3
InChIKeyXHMZLJITJHZDFE-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.14
Rot. Bonds7

About methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate

methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate (PubChem CID 167444893) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate
PubChem CID167444893
Molecular FormulaC23H22ClFN2O5S
Molecular Weight492.96 g/mol
Exact Mass492.09
IUPAC Namemethyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(Cl)cc2OC2CCCC2)c1F
InChIInChI=1S/C23H22ClFN2O5S/c1-31-23(28)17-9-8-16(13-6-7-13)22(21(17)25)33(29,30)27-19-10-14(12-26)18(24)11-20(19)32-15-4-2-3-5-15/h8-11,13,15,27H,2-7H2,1H3
InChIKeyXHMZLJITJHZDFE-UHFFFAOYSA-N
XLogP5.14
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate?
The IUPAC name of methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate (CID 167444893) is methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)c(Cl)cc2OC2CCCC2)c1F.
What is the InChIKey of methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate?
The InChIKey is XHMZLJITJHZDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-31-23(28)17-9-8-16(13-6-7-13)22(21(17)25)33(29,30)27-19-10-14(12-26)18(24)11-20(19)32-15-4-2-3-5-15/h8-11,13,15,27H,2-7H2,1H3.
What are the key properties of methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate?
methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate has a molecular weight of 492.96 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-5-cyano-2-cyclopentyloxyphenyl)sulfamoyl]-4-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 167444893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).