3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid

C15H19N3O5S — CID 136549096

IUPAC3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCCc1nn(C)c(OC)c1CNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H19N3O5S/c1-4-13-12(14(23-3)18(2)17-13)9-16-24(21,22)11-7-5-6-10(8-11)15(19)20/h5-8,16H,4,9H2,1-3H3,(H,19,20)
InChIKeyWUSNQGCFQRWKKJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.17
Rot. Bonds7

About 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid

3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 136549096) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid
PubChem CID136549096
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCCc1nn(C)c(OC)c1CNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H19N3O5S/c1-4-13-12(14(23-3)18(2)17-13)9-16-24(21,22)11-7-5-6-10(8-11)15(19)20/h5-8,16H,4,9H2,1-3H3,(H,19,20)
InChIKeyWUSNQGCFQRWKKJ-UHFFFAOYSA-N
XLogP1.17
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(propylsulfamoyl)benzoic acid
CID 2442822
1-[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-methylsulfonylphenyl]ethanone
CID 133463115
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]benzoic acid
CID 110610672
2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822737
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894
3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
CID 114698508
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
methyl 3-[(2,5-diethylphenyl)methylsulfamoyl]benzoate
CID 100719949
3-acetyl-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]benzenesulfonamide
CID 122252827
3-acetyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191226

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid (CID 136549096) is 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid is CCc1nn(C)c(OC)c1CNS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is WUSNQGCFQRWKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-4-13-12(14(23-3)18(2)17-13)9-16-24(21,22)11-7-5-6-10(8-11)15(19)20/h5-8,16H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid?
3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 353.40 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 136549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).