ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate

C22H25N3O4S — CID 17465619

IUPACethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-29-22(26)19-10-12-20(13-11-19)30(27,28)23-14-21-16(2)24-25(17(21)3)15-18-8-6-5-7-9-18/h5-13,23H,4,14-15H2,1-3H3
InChIKeyBCNJSLXPPUYYIF-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.20
Rot. Bonds8

About ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate

ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate (PubChem CID 17465619) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
PubChem CID17465619
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-29-22(26)19-10-12-20(13-11-19)30(27,28)23-14-21-16(2)24-25(17(21)3)15-18-8-6-5-7-9-18/h5-13,23H,4,14-15H2,1-3H3
InChIKeyBCNJSLXPPUYYIF-UHFFFAOYSA-N
XLogP3.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 27331227
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 26540851
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843
[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium
CID 7131708
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 22771326
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
CID 9336603
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-3-methoxybenzamide
CID 8944138
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 86994365

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate (CID 17465619) is ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate?
The InChIKey is BCNJSLXPPUYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-29-22(26)19-10-12-20(13-11-19)30(27,28)23-14-21-16(2)24-25(17(21)3)15-18-8-6-5-7-9-18/h5-13,23H,4,14-15H2,1-3H3.
What are the key properties of ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate?
ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate has a molecular weight of 427.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 17465619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).