2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid

C18H17N3O4S — CID 51133064

IUPAC2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)c(C(=O)O)c1
InChIInChI=1S/C18H17N3O4S/c1-13-7-8-17(16(9-13)18(22)23)20-26(24,25)15-10-19-21(12-15)11-14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3,(H,22,23)
InChIKeyNQQCNCCXHNKFPY-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.74
Rot. Bonds6

About 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid

2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid (PubChem CID 51133064) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid
PubChem CID51133064
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)c(C(=O)O)c1
InChIInChI=1S/C18H17N3O4S/c1-13-7-8-17(16(9-13)18(22)23)20-26(24,25)15-10-19-21(12-15)11-14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3,(H,22,23)
InChIKeyNQQCNCCXHNKFPY-UHFFFAOYSA-N
XLogP2.74
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid (CID 51133064) is 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid is Cc1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid?
The InChIKey is NQQCNCCXHNKFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13-7-8-17(16(9-13)18(22)23)20-26(24,25)15-10-19-21(12-15)11-14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3,(H,22,23).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid?
2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid has a molecular weight of 371.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)sulfonylamino]-5-methylbenzoic acid is sourced from PubChem (CID 51133064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).