[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H20N4O5S — CID 4843760

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C20H20N4O5S/c1-13-11-14(2)24(23-13)17-7-3-15(4-8-17)20(26)29-12-19(25)22-16-5-9-18(10-6-16)30(21,27)28/h3-11H,12H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKeyGZYSJKBOLBVBTG-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.93
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4843760) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4843760
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C20H20N4O5S/c1-13-11-14(2)24(23-13)17-7-3-15(4-8-17)20(26)29-12-19(25)22-16-5-9-18(10-6-16)30(21,27)28/h3-11H,12H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKeyGZYSJKBOLBVBTG-UHFFFAOYSA-N
XLogP1.93
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4843760) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)n1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is GZYSJKBOLBVBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-13-11-14(2)24(23-13)17-7-3-15(4-8-17)20(26)29-12-19(25)22-16-5-9-18(10-6-16)30(21,27)28/h3-11H,12H2,1-2H3,(H,22,25)(H2,21,27,28).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 428.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4843760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).