ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate

C20H21N3O4S — CID 22775153

IUPACethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)17-12-8-9-13-18(17)22-28(25,26)19-14(2)21-23(15(19)3)16-10-6-5-7-11-16/h5-13,22H,4H2,1-3H3
InChIKeyKWHAQSCTAYNSLA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate

ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate (PubChem CID 22775153) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
PubChem CID22775153
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)17-12-8-9-13-18(17)22-28(25,26)19-14(2)21-23(15(19)3)16-10-6-5-7-11-16/h5-13,22H,4H2,1-3H3
InChIKeyKWHAQSCTAYNSLA-UHFFFAOYSA-N
XLogP3.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-(2-methylsulfanylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 22775217
butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
CID 22774769
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
CID 9436792
N-(2,4-dimethylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773683
N-(2,5-dimethylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773697
N-(2-ethylphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53075803
N-(2,4-dimethoxyphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 17376527
N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773989
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-1-phenylpyrazole-4-sulfonamide
CID 19683137
1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934783
N-(4-bromo-2-chlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate (CID 22775153) is ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate is CCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
The InChIKey is KWHAQSCTAYNSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-20(24)17-12-8-9-13-18(17)22-28(25,26)19-14(2)21-23(15(19)3)16-10-6-5-7-11-16/h5-13,22H,4H2,1-3H3.
What are the key properties of ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate?
ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate has a molecular weight of 399.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 22775153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).