1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride

C20H26ClN3O2S — CID 169091523

IUPAC1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride
SMILESCC1=C(C2CCNCC2)CC(C)(S(=O)(=O)n2ncc3ccccc32)C=C1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-15-7-10-20(2,13-18(15)16-8-11-21-12-9-16)26(24,25)23-19-6-4-3-5-17(19)14-22-23;/h3-7,10,14,16,21H,8-9,11-13H2,1-2H3;1H
InChIKeyLEJPDWBBDHYLHK-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.67
Rot. Bonds3

About 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride

1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride (PubChem CID 169091523) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride.

Molecular Properties

Compound Name1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride
PubChem CID169091523
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride
SMILESCC1=C(C2CCNCC2)CC(C)(S(=O)(=O)n2ncc3ccccc32)C=C1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-15-7-10-20(2,13-18(15)16-8-11-21-12-9-16)26(24,25)23-19-6-4-3-5-17(19)14-22-23;/h3-7,10,14,16,21H,8-9,11-13H2,1-2H3;1H
InChIKeyLEJPDWBBDHYLHK-UHFFFAOYSA-N
XLogP3.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride?
The IUPAC name of 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride (CID 169091523) is 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride.
What is the SMILES notation for 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride?
The canonical SMILES for 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride is CC1=C(C2CCNCC2)CC(C)(S(=O)(=O)n2ncc3ccccc32)C=C1.Cl.
What is the InChIKey of 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride?
The InChIKey is LEJPDWBBDHYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.ClH/c1-15-7-10-20(2,13-18(15)16-8-11-21-12-9-16)26(24,25)23-19-6-4-3-5-17(19)14-22-23;/h3-7,10,14,16,21H,8-9,11-13H2,1-2H3;1H.
What are the key properties of 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride?
1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-5-piperidin-4-ylcyclohexa-2,4-dien-1-yl)sulfonylindazole;hydrochloride is sourced from PubChem (CID 169091523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).