N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide

C26H26N2O3S — CID 54579367

IUPACN-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide
SMILESCc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C26H26N2O3S/c1-20-24(17-25(29)27(2)18-21-11-5-3-6-12-21)28-16-10-9-15-23(28)26(20)32(30,31)19-22-13-7-4-8-14-22/h3-16H,17-19H2,1-2H3
InChIKeyHPRJTNHXGPDFEF-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.42
Rot. Bonds7

About N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide

N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide (PubChem CID 54579367) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide
PubChem CID54579367
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide
SMILESCc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C26H26N2O3S/c1-20-24(17-25(29)27(2)18-21-11-5-3-6-12-21)28-16-10-9-15-23(28)26(20)32(30,31)19-22-13-7-4-8-14-22/h3-16H,17-19H2,1-2H3
InChIKeyHPRJTNHXGPDFEF-UHFFFAOYSA-N
XLogP4.42
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide (CID 54579367) is N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide is Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide?
The InChIKey is HPRJTNHXGPDFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-20-24(17-25(29)27(2)18-21-11-5-3-6-12-21)28-16-10-9-15-23(28)26(20)32(30,31)19-22-13-7-4-8-14-22/h3-16H,17-19H2,1-2H3.
What are the key properties of N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide?
N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide has a molecular weight of 446.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-benzylsulfonyl-2-methylindolizin-3-yl)-N-methylacetamide is sourced from PubChem (CID 54579367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).