3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole

C21H24N2O3S — CID 45271180

IUPAC3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole
SMILESCOc1ccc(C2C3CCCCC3=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-7-13-18(14-8-15)27(24,25)23-21(16-9-11-17(26-2)12-10-16)19-5-3-4-6-20(19)22-23/h7-14,19,21H,3-6H2,1-2H3
InChIKeyPNKFAHYERFQZEN-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.30
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole

3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole (PubChem CID 45271180) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole
PubChem CID45271180
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole
SMILESCOc1ccc(C2C3CCCCC3=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-7-13-18(14-8-15)27(24,25)23-21(16-9-11-17(26-2)12-10-16)19-5-3-4-6-20(19)22-23/h7-14,19,21H,3-6H2,1-2H3
InChIKeyPNKFAHYERFQZEN-UHFFFAOYSA-N
XLogP4.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole (CID 45271180) is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole is COc1ccc(C2C3CCCCC3=NN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole?
The InChIKey is PNKFAHYERFQZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-7-13-18(14-8-15)27(24,25)23-21(16-9-11-17(26-2)12-10-16)19-5-3-4-6-20(19)22-23/h7-14,19,21H,3-6H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole?
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole has a molecular weight of 384.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydroindazole is sourced from PubChem (CID 45271180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).