ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate

C19H18BrN3O4S — CID 39844390

IUPACethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cn2cccn2)c(Br)c1
InChIInChI=1S/C19H18BrN3O4S/c1-2-27-19(24)14-8-9-18(16(20)12-14)28(25,26)22-17-7-4-3-6-15(17)13-23-11-5-10-21-23/h3-12,22H,2,13H2,1H3
InChIKeyIBUIAEDBCMMGCK-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.67
Rot. Bonds7

About ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate

ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate (PubChem CID 39844390) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
PubChem CID39844390
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Nameethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cn2cccn2)c(Br)c1
InChIInChI=1S/C19H18BrN3O4S/c1-2-27-19(24)14-8-9-18(16(20)12-14)28(25,26)22-17-7-4-3-6-15(17)13-23-11-5-10-21-23/h3-12,22H,2,13H2,1H3
InChIKeyIBUIAEDBCMMGCK-UHFFFAOYSA-N
XLogP3.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
CID 39869856
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
CID 166329792
3-acetyl-N-[2-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 55645265
4-methoxy-N-[2-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 46427546
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
CID 35536346
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]-3-pyrrol-1-ylbenzamide
CID 46427634
3-(diethylsulfamoyl)-4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55674283
ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
CID 55573067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate (CID 39844390) is ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cn2cccn2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is IBUIAEDBCMMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-2-27-19(24)14-8-9-18(16(20)12-14)28(25,26)22-17-7-4-3-6-15(17)13-23-11-5-10-21-23/h3-12,22H,2,13H2,1H3.
What are the key properties of ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate?
ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 464.34 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 39844390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).