methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate

C15H12ClF2NO5S — CID 2445690

IUPACmethyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C15H12ClF2NO5S/c1-23-14(20)10-4-2-3-5-13(10)25(21,22)19-9-6-7-12(11(16)8-9)24-15(17)18/h2-8,15,19H,1H3
InChIKeyGCCRIYBEJSCRLI-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate

methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate (PubChem CID 2445690) has the molecular formula C15H12ClF2NO5S and a molecular weight of 391.78 g/mol. Its IUPAC name is methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate
PubChem CID2445690
Molecular FormulaC15H12ClF2NO5S
Molecular Weight391.78 g/mol
Exact Mass391.01
IUPAC Namemethyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C15H12ClF2NO5S/c1-23-14(20)10-4-2-3-5-13(10)25(21,22)19-9-6-7-12(11(16)8-9)24-15(17)18/h2-8,15,19H,1H3
InChIKeyGCCRIYBEJSCRLI-UHFFFAOYSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 8523413
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923
methyl 2-[[2-[3-chloro-4-(difluoromethoxy)anilino]acetyl]amino]benzoate
CID 9103322
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 22205973
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
3-acetyl-N-[3-chloro-4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 2466269
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzoate
CID 3565491
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
methyl 2-[(2,4-dichlorophenyl)sulfamoyl]benzoate
CID 54141617
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
CID 3796788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate (CID 2445690) is methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate?
The InChIKey is GCCRIYBEJSCRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO5S/c1-23-14(20)10-4-2-3-5-13(10)25(21,22)19-9-6-7-12(11(16)8-9)24-15(17)18/h2-8,15,19H,1H3.
What are the key properties of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate?
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate has a molecular weight of 391.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2445690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).