4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole

C26H33ClN2O2S2 — CID 3119011

IUPAC4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O2S2/c1-15(2)20-13-23(16(3)4)26(24(14-20)17(5)6)33(30,31)29-19(8)25(18(7)28-29)32-22-11-9-21(27)10-12-22/h9-17H,1-8H3
InChIKeyXRSMDLMCOFHDDR-UHFFFAOYSA-N
MW505.15 g/mol
LogP7.91
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole

4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole (PubChem CID 3119011) has the molecular formula C26H33ClN2O2S2 and a molecular weight of 505.15 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole
PubChem CID3119011
Molecular FormulaC26H33ClN2O2S2
Molecular Weight505.15 g/mol
Exact Mass504.17
IUPAC Name4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O2S2/c1-15(2)20-13-23(16(3)4)26(24(14-20)17(5)6)33(30,31)29-19(8)25(18(7)28-29)32-22-11-9-21(27)10-12-22/h9-17H,1-8H3
InChIKeyXRSMDLMCOFHDDR-UHFFFAOYSA-N
XLogP7.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.15
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole (CID 3119011) is 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole is Cc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
The InChIKey is XRSMDLMCOFHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S2/c1-15(2)20-13-23(16(3)4)26(24(14-20)17(5)6)33(30,31)29-19(8)25(18(7)28-29)32-22-11-9-21(27)10-12-22/h9-17H,1-8H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole?
4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole has a molecular weight of 505.15 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrazole is sourced from PubChem (CID 3119011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).