2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

C25H25NO5S — CID 42272579

IUPAC2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1
InChIInChI=1S/C25H25NO5S/c1-17-3-8-21(9-4-17)30-16-25(27)26-15-22-14-20-13-19(7-12-24(20)31-22)18-5-10-23(11-6-18)32(2,28)29/h3-13,22H,14-16H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyJKTMZSUEMYOBRL-QFIPXVFZSA-N
MW451.54 g/mol
LogP3.56
Rot. Bonds7

About 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 42272579) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID42272579
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1
InChIInChI=1S/C25H25NO5S/c1-17-3-8-21(9-4-17)30-16-25(27)26-15-22-14-20-13-19(7-12-24(20)31-22)18-5-10-23(11-6-18)32(2,28)29/h3-13,22H,14-16H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyJKTMZSUEMYOBRL-QFIPXVFZSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 45189912
2-phenoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 92761558
2-(4-chlorophenoxy)-N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45202295
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 45189974
(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 45186351
1-(4-chlorophenyl)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 45192412
(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
CID 124751640
N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42331071
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 45171388
N-(cyclopropylmethyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 112810655

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 42272579) is 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is Cc1ccc(OCC(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is JKTMZSUEMYOBRL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-17-3-8-21(9-4-17)30-16-25(27)26-15-22-14-20-13-19(7-12-24(20)31-22)18-5-10-23(11-6-18)32(2,28)29/h3-13,22H,14-16H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 451.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 42272579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).