5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole

C18H16N4O2S — CID 174850964

IUPAC5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole
SMILESCn1cc2cc(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)ccc2n1
InChIInChI=1S/C18H16N4O2S/c1-21-12-15-10-17(6-7-18(15)20-21)25(23,24)16-4-2-14(3-5-16)11-22-9-8-19-13-22/h2-10,12-13H,11H2,1H3
InChIKeyRGWQPFOSNGIDHE-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.65
Rot. Bonds4

About 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole

5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole (PubChem CID 174850964) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole.

Molecular Properties

Compound Name5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole
PubChem CID174850964
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole
SMILESCn1cc2cc(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)ccc2n1
InChIInChI=1S/C18H16N4O2S/c1-21-12-15-10-17(6-7-18(15)20-21)25(23,24)16-4-2-14(3-5-16)11-22-9-8-19-13-22/h2-10,12-13H,11H2,1H3
InChIKeyRGWQPFOSNGIDHE-UHFFFAOYSA-N
XLogP2.65
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole?
The IUPAC name of 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole (CID 174850964) is 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole.
What is the SMILES notation for 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole?
The canonical SMILES for 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole is Cn1cc2cc(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)ccc2n1.
What is the InChIKey of 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole?
The InChIKey is RGWQPFOSNGIDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-21-12-15-10-17(6-7-18(15)20-21)25(23,24)16-4-2-14(3-5-16)11-22-9-8-19-13-22/h2-10,12-13H,11H2,1H3.
What are the key properties of 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole?
5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole has a molecular weight of 352.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-methylindazole is sourced from PubChem (CID 174850964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).