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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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).