2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide

C25H27NO4S — CID 167850357

IUPAC2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide
SMILESCOC(CS(=O)(=O)NCc1ccc(-c2ccc3c(c2)CC(C)O3)cc1)c1ccccc1
InChIInChI=1S/C25H27NO4S/c1-18-14-23-15-22(12-13-24(23)30-18)20-10-8-19(9-11-20)16-26-31(27,28)17-25(29-2)21-6-4-3-5-7-21/h3-13,15,18,25-26H,14,16-17H2,1-2H3
InChIKeyAIFXGIVJBRTFMG-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.48
Rot. Bonds8

About 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide

2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide (PubChem CID 167850357) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide
PubChem CID167850357
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide
SMILESCOC(CS(=O)(=O)NCc1ccc(-c2ccc3c(c2)CC(C)O3)cc1)c1ccccc1
InChIInChI=1S/C25H27NO4S/c1-18-14-23-15-22(12-13-24(23)30-18)20-10-8-19(9-11-20)16-26-31(27,28)17-25(29-2)21-6-4-3-5-7-21/h3-13,15,18,25-26H,14,16-17H2,1-2H3
InChIKeyAIFXGIVJBRTFMG-UHFFFAOYSA-N
XLogP4.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide?
The IUPAC name of 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide (CID 167850357) is 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide is COC(CS(=O)(=O)NCc1ccc(-c2ccc3c(c2)CC(C)O3)cc1)c1ccccc1.
What is the InChIKey of 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide?
The InChIKey is AIFXGIVJBRTFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-18-14-23-15-22(12-13-24(23)30-18)20-10-8-19(9-11-20)16-26-31(27,28)17-25(29-2)21-6-4-3-5-7-21/h3-13,15,18,25-26H,14,16-17H2,1-2H3.
What are the key properties of 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide?
2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide has a molecular weight of 437.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 167850357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).