3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one

C20H16F3NO4S — CID 18755515

IUPAC3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one
SMILESCc1nc(C(F)(F)F)ccc1C(=O)C1=C(S(=O)(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C20H16F3NO4S/c1-12-14(10-11-17(24-12)20(21,22)23)19(26)18-15(25)8-5-9-16(18)29(27,28)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyTWGXHUKSNUXYBK-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.07
Rot. Bonds4

About 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one

3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one (PubChem CID 18755515) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one
PubChem CID18755515
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one
SMILESCc1nc(C(F)(F)F)ccc1C(=O)C1=C(S(=O)(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C20H16F3NO4S/c1-12-14(10-11-17(24-12)20(21,22)23)19(26)18-15(25)8-5-9-16(18)29(27,28)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyTWGXHUKSNUXYBK-UHFFFAOYSA-N
XLogP4.07
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one?
The IUPAC name of 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one (CID 18755515) is 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one is Cc1nc(C(F)(F)F)ccc1C(=O)C1=C(S(=O)(=O)c2ccccc2)CCCC1=O.
What is the InChIKey of 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one?
The InChIKey is TWGXHUKSNUXYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-12-14(10-11-17(24-12)20(21,22)23)19(26)18-15(25)8-5-9-16(18)29(27,28)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one?
3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one has a molecular weight of 423.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-2-en-1-one is sourced from PubChem (CID 18755515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).