[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C20H22N4O5S — CID 55998873

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)CC1
InChIInChI=1S/C20H22N4O5S/c1-13-10-11-24(23-13)17-8-6-15(7-9-17)20(26)29-14(2)19(25)22-16-4-3-5-18(12-16)30(21,27)28/h3-9,12,14H,10-11H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKeyAAJPHXCHUTVEJY-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.10
Rot. Bonds6

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 55998873) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID55998873
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)CC1
InChIInChI=1S/C20H22N4O5S/c1-13-10-11-24(23-13)17-8-6-15(7-9-17)20(26)29-14(2)19(25)22-16-4-3-5-18(12-16)30(21,27)28/h3-9,12,14H,10-11H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKeyAAJPHXCHUTVEJY-UHFFFAOYSA-N
XLogP2.10
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998341
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732520
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578437
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062688
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 46629518

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 55998873) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is CC1=NN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)CC1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is AAJPHXCHUTVEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-13-10-11-24(23-13)17-8-6-15(7-9-17)20(26)29-14(2)19(25)22-16-4-3-5-18(12-16)30(21,27)28/h3-9,12,14H,10-11H2,1-2H3,(H,22,25)(H2,21,27,28).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 430.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 55998873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).