2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole

C18H16N2O2S2 — CID 172640453

IUPAC2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole
SMILESCc1ccc(S(=O)(=O)n2nc3c(c2-c2cccs2)C=CCC3)cc1
InChIInChI=1S/C18H16N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-18(17-7-4-12-23-17)15-5-2-3-6-16(15)19-20/h2,4-5,7-12H,3,6H2,1H3
InChIKeyRUWRAUQSZGKMHO-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.12
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole

2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole (PubChem CID 172640453) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole
PubChem CID172640453
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole
SMILESCc1ccc(S(=O)(=O)n2nc3c(c2-c2cccs2)C=CCC3)cc1
InChIInChI=1S/C18H16N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-18(17-7-4-12-23-17)15-5-2-3-6-16(15)19-20/h2,4-5,7-12H,3,6H2,1H3
InChIKeyRUWRAUQSZGKMHO-UHFFFAOYSA-N
XLogP4.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole (CID 172640453) is 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole is Cc1ccc(S(=O)(=O)n2nc3c(c2-c2cccs2)C=CCC3)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole?
The InChIKey is RUWRAUQSZGKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-13-8-10-14(11-9-13)24(21,22)20-18(17-7-4-12-23-17)15-5-2-3-6-16(15)19-20/h2,4-5,7-12H,3,6H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole?
2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole has a molecular weight of 356.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-thiophen-2-yl-6,7-dihydroindazole is sourced from PubChem (CID 172640453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).