ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate

C14H13ClF3N3O4S — CID 167796401

IUPACethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2cn(C)nc2C(F)F)c(F)cc1Cl
InChIInChI=1S/C14H13ClF3N3O4S/c1-3-25-14(22)7-4-11(9(16)5-8(7)15)26(23,24)20-10-6-21(2)19-12(10)13(17)18/h4-6,13,20H,3H2,1-2H3
InChIKeyMRIKJZARHPHTHM-UHFFFAOYSA-N
MW411.79 g/mol
LogP3.13
Rot. Bonds6

About ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate

ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate (PubChem CID 167796401) has the molecular formula C14H13ClF3N3O4S and a molecular weight of 411.79 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate
PubChem CID167796401
Molecular FormulaC14H13ClF3N3O4S
Molecular Weight411.79 g/mol
Exact Mass411.03
IUPAC Nameethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2cn(C)nc2C(F)F)c(F)cc1Cl
InChIInChI=1S/C14H13ClF3N3O4S/c1-3-25-14(22)7-4-11(9(16)5-8(7)15)26(23,24)20-10-6-21(2)19-12(10)13(17)18/h4-6,13,20H,3H2,1-2H3
InChIKeyMRIKJZARHPHTHM-UHFFFAOYSA-N
XLogP3.13
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate (CID 167796401) is ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate is CCOC(=O)c1cc(S(=O)(=O)Nc2cn(C)nc2C(F)F)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate?
The InChIKey is MRIKJZARHPHTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O4S/c1-3-25-14(22)7-4-11(9(16)5-8(7)15)26(23,24)20-10-6-21(2)19-12(10)13(17)18/h4-6,13,20H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate?
ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate has a molecular weight of 411.79 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 167796401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).