2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide

C23H28N2O5S — CID 55537196

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide
SMILESCCOc1cccc2cc(C(C)NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)oc12
InChIInChI=1S/C23H28N2O5S/c1-6-29-20-9-7-8-18-13-21(30-23(18)20)17(4)24-22(26)14-25(5)31(27,28)19-11-10-15(2)16(3)12-19/h7-13,17H,6,14H2,1-5H3,(H,24,26)
InChIKeyFYGMCJRMXXJDCX-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.95
Rot. Bonds8

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide (PubChem CID 55537196) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide
PubChem CID55537196
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide
SMILESCCOc1cccc2cc(C(C)NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)oc12
InChIInChI=1S/C23H28N2O5S/c1-6-29-20-9-7-8-18-13-21(30-23(18)20)17(4)24-22(26)14-25(5)31(27,28)19-11-10-15(2)16(3)12-19/h7-13,17H,6,14H2,1-5H3,(H,24,26)
InChIKeyFYGMCJRMXXJDCX-UHFFFAOYSA-N
XLogP3.95
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55668800
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 86920765
4-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]pentanamide
CID 120559371
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 51214021
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 26003447
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401362
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28546628
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 55396325
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 17492980
1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)urea
CID 39972995
1-[(2,4-difluorophenyl)methyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1-methylurea
CID 55590356
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034287

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide (CID 55537196) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide is CCOc1cccc2cc(C(C)NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)oc12.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide?
The InChIKey is FYGMCJRMXXJDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-6-29-20-9-7-8-18-13-21(30-23(18)20)17(4)24-22(26)14-25(5)31(27,28)19-11-10-15(2)16(3)12-19/h7-13,17H,6,14H2,1-5H3,(H,24,26).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide has a molecular weight of 444.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]acetamide is sourced from PubChem (CID 55537196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).