(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole

C20H24N2O2S — CID 155937023

IUPAC(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole
SMILESCc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2(C)C)cc1
InChIInChI=1S/C20H24N2O2S/c1-14-6-10-17(11-7-14)19-20(4,5)16(3)22(21-19)25(23,24)18-12-8-15(2)9-13-18/h6-13,16H,1-5H3/t16-/m0/s1
InChIKeyZKPAOTFXNVBULU-INIZCTEOSA-N
MW356.49 g/mol
LogP4.13
Rot. Bonds3

About (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole

(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole (PubChem CID 155937023) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole.

Molecular Properties

Compound Name(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole
PubChem CID155937023
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole
SMILESCc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2(C)C)cc1
InChIInChI=1S/C20H24N2O2S/c1-14-6-10-17(11-7-14)19-20(4,5)16(3)22(21-19)25(23,24)18-12-8-15(2)9-13-18/h6-13,16H,1-5H3/t16-/m0/s1
InChIKeyZKPAOTFXNVBULU-INIZCTEOSA-N
XLogP4.13
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 102531502
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(4S)-N,N,4,5,5-pentamethyl-3-(4-methylphenyl)sulfonyl-4H-imidazol-2-amine
CID 139037505
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one
CID 101182643
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole?
The IUPAC name of (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole (CID 155937023) is (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole.
What is the SMILES notation for (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole?
The canonical SMILES for (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole is Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2(C)C)cc1.
What is the InChIKey of (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole?
The InChIKey is ZKPAOTFXNVBULU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-6-10-17(11-7-14)19-20(4,5)16(3)22(21-19)25(23,24)18-12-8-15(2)9-13-18/h6-13,16H,1-5H3/t16-/m0/s1.
What are the key properties of (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole?
(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole has a molecular weight of 356.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole is sourced from PubChem (CID 155937023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).