3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid

C12H13N3O4S — CID 60911333

IUPAC3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
SMILESCc1[nH]ncc1S(=O)(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13N3O4S/c1-8-11(7-13-15-8)20(18,19)14-6-9-3-2-4-10(5-9)12(16)17/h2-5,7,14H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyYCUWGTURFMRMRC-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.89
Rot. Bonds5

About 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid

3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 60911333) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
PubChem CID60911333
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
SMILESCc1[nH]ncc1S(=O)(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13N3O4S/c1-8-11(7-13-15-8)20(18,19)14-6-9-3-2-4-10(5-9)12(16)17/h2-5,7,14H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyYCUWGTURFMRMRC-UHFFFAOYSA-N
XLogP0.89
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid
CID 166210716
3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
CID 104538249
N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide
CID 76939126
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
CID 115427439
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
(2S)-2-hydroxy-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
CID 104936012
5-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 103710703
5-methyl-N-(2-methyl-4-phenylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 115621438
4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 61004285
3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 61454207
2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid
CID 146081413

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid (CID 60911333) is 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid is Cc1[nH]ncc1S(=O)(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is YCUWGTURFMRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8-11(7-13-15-8)20(18,19)14-6-9-3-2-4-10(5-9)12(16)17/h2-5,7,14H,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 60911333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).