methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate

C18H16BrN3O4S — CID 60549403

IUPACmethyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)ccc1Br
InChIInChI=1S/C18H16BrN3O4S/c1-26-18(23)16-9-15(7-8-17(16)19)27(24,25)21-14-10-20-22(12-14)11-13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3
InChIKeyUQTWKROWHQBAPW-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.28
Rot. Bonds6

About methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate

methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate (PubChem CID 60549403) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate
PubChem CID60549403
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Namemethyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)ccc1Br
InChIInChI=1S/C18H16BrN3O4S/c1-26-18(23)16-9-15(7-8-17(16)19)27(24,25)21-14-10-20-22(12-14)11-13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3
InChIKeyUQTWKROWHQBAPW-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

N-(1-benzylpyrazol-4-yl)-2-bromo-4-methylbenzenesulfonamide
CID 60534307
N-(1-benzylpyrazol-4-yl)-1H-pyrazole-4-sulfonamide
CID 60933913
4-[(1-benzylpyrazol-4-yl)sulfamoyl]-5-bromofuran-2-carboxylic acid
CID 167971932
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzenesulfonamide
CID 22202053
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
N-[(1-benzylpyrazol-4-yl)methyl]-2-bromo-N-methyl-5-sulfamoylbenzamide
CID 31798884
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
CID 22205075
4-[(1-benzylpyrazol-4-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 113229970
methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
CID 55925238
N-(1-benzylpyrazol-4-yl)-1-bromomethanesulfonamide
CID 83092889
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
N-(1-benzylpyrazol-4-yl)-2-chlorobenzenesulfonamide
CID 60534309

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate?
The IUPAC name of methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate (CID 60549403) is methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate.
What is the SMILES notation for methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate?
The canonical SMILES for methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate is COC(=O)c1cc(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)ccc1Br.
What is the InChIKey of methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate?
The InChIKey is UQTWKROWHQBAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-26-18(23)16-9-15(7-8-17(16)19)27(24,25)21-14-10-20-22(12-14)11-13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3.
What are the key properties of methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate?
methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate 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-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate is sourced from PubChem (CID 60549403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).