4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid

C14H16ClN3O4S — CID 154763245

IUPAC4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(C)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H16ClN3O4S/c1-8-13(9(2)17(3)16-8)23(21,22)18(4)12-7-10(15)5-6-11(12)14(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyYCLFLWIPTZWWSF-UHFFFAOYSA-N
MW357.82 g/mol
LogP2.21
Rot. Bonds4

About 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid

4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 154763245) has the molecular formula C14H16ClN3O4S and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid
PubChem CID154763245
Molecular FormulaC14H16ClN3O4S
Molecular Weight357.82 g/mol
Exact Mass357.06
IUPAC Name4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(C)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H16ClN3O4S/c1-8-13(9(2)17(3)16-8)23(21,22)18(4)12-7-10(15)5-6-11(12)14(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyYCLFLWIPTZWWSF-UHFFFAOYSA-N
XLogP2.21
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid (CID 154763245) is 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid is Cc1nn(C)c(C)c1S(=O)(=O)N(C)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is YCLFLWIPTZWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4S/c1-8-13(9(2)17(3)16-8)23(21,22)18(4)12-7-10(15)5-6-11(12)14(19)20/h5-7H,1-4H3,(H,19,20).
What are the key properties of 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid?
4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 357.82 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 154763245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).