N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide

C22H28N2O6S — CID 24550255

IUPACN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCCOc1cc2c(cc1CNC(=O)CCNS(=O)(=O)c1ccc(OC)cc1)OC(C)C2
InChIInChI=1S/C22H28N2O6S/c1-4-29-20-12-16-11-15(2)30-21(16)13-17(20)14-23-22(25)9-10-24-31(26,27)19-7-5-18(28-3)6-8-19/h5-8,12-13,15,24H,4,9-11,14H2,1-3H3,(H,23,25)
InChIKeyVUBQUONMXPUAAO-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.40
Rot. Bonds10

About N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 24550255) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
PubChem CID24550255
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCCOc1cc2c(cc1CNC(=O)CCNS(=O)(=O)c1ccc(OC)cc1)OC(C)C2
InChIInChI=1S/C22H28N2O6S/c1-4-29-20-12-16-11-15(2)30-21(16)13-17(20)14-23-22(25)9-10-24-31(26,27)19-7-5-18(28-3)6-8-19/h5-8,12-13,15,24H,4,9-11,14H2,1-3H3,(H,23,25)
InChIKeyVUBQUONMXPUAAO-UHFFFAOYSA-N
XLogP2.40
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-difluorophenyl)sulfonylamino]-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 24550252
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380
4-ethoxy-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189967
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
CID 9189966
N-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfamoyl]phenyl]acetamide
CID 9189959
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(4-methylphenoxy)propanamide
CID 9399123
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(4-methylphenoxy)propanamide
CID 9399130
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9190059
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-fluorobenzenesulfonamide
CID 9189970
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 17432920
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-methoxybenzenesulfonamide
CID 25358847
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9097655

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 24550255) is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide is CCOc1cc2c(cc1CNC(=O)CCNS(=O)(=O)c1ccc(OC)cc1)OC(C)C2.
What is the InChIKey of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is VUBQUONMXPUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-29-20-12-16-11-15(2)30-21(16)13-17(20)14-23-22(25)9-10-24-31(26,27)19-7-5-18(28-3)6-8-19/h5-8,12-13,15,24H,4,9-11,14H2,1-3H3,(H,23,25).
What are the key properties of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide?
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 448.54 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24550255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).