[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate

C22H23ClN2O5S — CID 4230470

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23ClN2O5S/c1-15-20(31(27,28)18-8-6-5-7-9-18)21(25(24-15)22(2,3)4)30-19(26)14-29-17-12-10-16(23)11-13-17/h5-13H,14H2,1-4H3
InChIKeyKQABLTHWYCIZIO-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.42
Rot. Bonds6

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 4230470) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
PubChem CID4230470
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23ClN2O5S/c1-15-20(31(27,28)18-8-6-5-7-9-18)21(25(24-15)22(2,3)4)30-19(26)14-29-17-12-10-16(23)11-13-17/h5-13H,14H2,1-4H3
InChIKeyKQABLTHWYCIZIO-UHFFFAOYSA-N
XLogP4.42
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (CID 4230470) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is KQABLTHWYCIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-15-20(31(27,28)18-8-6-5-7-9-18)21(25(24-15)22(2,3)4)30-19(26)14-29-17-12-10-16(23)11-13-17/h5-13H,14H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 462.96 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 4230470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).