methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate

C18H16BrN3O4S — CID 47026087

IUPACmethyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H16BrN3O4S/c1-26-18(23)16-11-14(19)6-7-17(16)27(24,25)21-15-5-2-4-13(10-15)12-22-9-3-8-20-22/h2-11,21H,12H2,1H3
InChIKeyXRZCGWSDQRCPOF-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.28
Rot. Bonds6

About methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate

methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate (PubChem CID 47026087) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
PubChem CID47026087
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Namemethyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H16BrN3O4S/c1-26-18(23)16-11-14(19)6-7-17(16)27(24,25)21-15-5-2-4-13(10-15)12-22-9-3-8-20-22/h2-11,21H,12H2,1H3
InChIKeyXRZCGWSDQRCPOF-UHFFFAOYSA-N
XLogP3.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 55603773
methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
CID 112769236
2-methoxy-5-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 39331258
N-[3-(pyrazol-1-ylmethyl)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 38944467
methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
5-bromo-N-(3-ethylphenyl)-2-methoxybenzenesulfonamide
CID 26979755
2-propoxy-5-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 171134294
4-(2-methylpropyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 22205818
methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 55353218
N-[3-(pyrazol-1-ylmethyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 38944455
N-[3-(pyrazol-1-ylmethyl)phenyl]butane-1-sulfonamide
CID 22205844
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate (CID 47026087) is methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is XRZCGWSDQRCPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-26-18(23)16-11-14(19)6-7-17(16)27(24,25)21-15-5-2-4-13(10-15)12-22-9-3-8-20-22/h2-11,21H,12H2,1H3.
What are the key properties of methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 450.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 47026087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).