2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C26H25FN2O3S — CID 54579583

IUPAC2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C26H25FN2O3S/c1-19-24(16-25(30)28(2)17-20-11-13-22(27)14-12-20)29-15-7-6-10-23(29)26(19)33(31,32)18-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3
InChIKeyWRCXZPLRTFNYDG-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.56
Rot. Bonds7

About 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 54579583) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID54579583
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C26H25FN2O3S/c1-19-24(16-25(30)28(2)17-20-11-13-22(27)14-12-20)29-15-7-6-10-23(29)26(19)33(31,32)18-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3
InChIKeyWRCXZPLRTFNYDG-UHFFFAOYSA-N
XLogP4.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 54579583) is 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide is Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is WRCXZPLRTFNYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-19-24(16-25(30)28(2)17-20-11-13-22(27)14-12-20)29-15-7-6-10-23(29)26(19)33(31,32)18-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3.
What are the key properties of 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 464.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 54579583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).