3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione

C22H23NO4S — CID 154732725

IUPAC3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)C3Cc2ccccc2)CC1
InChIInChI=1S/C22H23NO4S/c1-15-9-11-23(12-10-15)28(26,27)17-7-8-18-19(13-16-5-3-2-4-6-16)21(24)22(25)20(18)14-17/h2-8,14-15,19H,9-13H2,1H3
InChIKeyXMQJYRFXKWGGMV-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.20
Rot. Bonds4

About 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione

3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione (PubChem CID 154732725) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione.

Molecular Properties

Compound Name3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
PubChem CID154732725
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)C3Cc2ccccc2)CC1
InChIInChI=1S/C22H23NO4S/c1-15-9-11-23(12-10-15)28(26,27)17-7-8-18-19(13-16-5-3-2-4-6-16)21(24)22(25)20(18)14-17/h2-8,14-15,19H,9-13H2,1H3
InChIKeyXMQJYRFXKWGGMV-UHFFFAOYSA-N
XLogP3.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione?
The IUPAC name of 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione (CID 154732725) is 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione.
What is the SMILES notation for 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione?
The canonical SMILES for 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione is CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)C3Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione?
The InChIKey is XMQJYRFXKWGGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15-9-11-23(12-10-15)28(26,27)17-7-8-18-19(13-16-5-3-2-4-6-16)21(24)22(25)20(18)14-17/h2-8,14-15,19H,9-13H2,1H3.
What are the key properties of 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione?
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione has a molecular weight of 397.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione is sourced from PubChem (CID 154732725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).