4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid

C12H13N3O4S — CID 43361422

IUPAC4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
SMILESCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H13N3O4S/c1-15-8-11(7-13-15)20(18,19)14-6-9-2-4-10(5-3-9)12(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)
InChIKeyDUPHUHYMJQSUKT-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.60
Rot. Bonds5

About 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid

4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 43361422) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
PubChem CID43361422
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
SMILESCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C12H13N3O4S/c1-15-8-11(7-13-15)20(18,19)14-6-9-2-4-10(5-3-9)12(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)
InChIKeyDUPHUHYMJQSUKT-UHFFFAOYSA-N
XLogP0.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
3-[4-[(1-methylpyrazol-4-yl)methylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 61349658
N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 55030523
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
5-methyl-2-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 136572278
4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43361171
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 47257775
5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 62033979
N-[(1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 71468041
N-[(2-bromophenyl)methyl]-1-methylpyrazole-4-sulfonamide
CID 62049706
1-methyl-N-(2-methylprop-2-enyl)pyrazole-4-sulfonamide
CID 114616511
1-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311056

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid (CID 43361422) is 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid is Cn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is DUPHUHYMJQSUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-15-8-11(7-13-15)20(18,19)14-6-9-2-4-10(5-3-9)12(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17).
What are the key properties of 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid?
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 43361422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).