4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide

C22H24FNO4S2 — CID 130428060

IUPAC4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)ccc1CC1C(C)C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C22H24FNO4S2/c1-13-10-17(22(26)24-30(3,27)28)5-4-16(13)11-19-14(2)20(25)12-29-21(19)15-6-8-18(23)9-7-15/h4-10,14,19,21H,11-12H2,1-3H3,(H,24,26)
InChIKeyHOIDWSWPUCMZFR-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.68
Rot. Bonds5

About 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide

4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide (PubChem CID 130428060) has the molecular formula C22H24FNO4S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide
PubChem CID130428060
Molecular FormulaC22H24FNO4S2
Molecular Weight449.57 g/mol
Exact Mass449.11
IUPAC Name4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)ccc1CC1C(C)C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C22H24FNO4S2/c1-13-10-17(22(26)24-30(3,27)28)5-4-16(13)11-19-14(2)20(25)12-29-21(19)15-6-8-18(23)9-7-15/h4-10,14,19,21H,11-12H2,1-3H3,(H,24,26)
InChIKeyHOIDWSWPUCMZFR-UHFFFAOYSA-N
XLogP3.68
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide (CID 130428060) is 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)ccc1CC1C(C)C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide?
The InChIKey is HOIDWSWPUCMZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S2/c1-13-10-17(22(26)24-30(3,27)28)5-4-16(13)11-19-14(2)20(25)12-29-21(19)15-6-8-18(23)9-7-15/h4-10,14,19,21H,11-12H2,1-3H3,(H,24,26).
What are the key properties of 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide?
4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide has a molecular weight of 449.57 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 130428060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).