N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide

C19H22N2O6S — CID 9190049

IUPACN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCOc1cc2c(cc1CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)O[C@H](C)C2
InChIInChI=1S/C19H22N2O6S/c1-4-26-18-8-14-7-13(3)27-19(14)9-15(18)11-20-28(24,25)16-6-5-12(2)17(10-16)21(22)23/h5-6,8-10,13,20H,4,7,11H2,1-3H3/t13-/m1/s1
InChIKeyZAUBBILNOXEQOB-CYBMUJFWSA-N
MW406.46 g/mol
LogP3.10
Rot. Bonds7

About N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 9190049) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID9190049
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC NameN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCOc1cc2c(cc1CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)O[C@H](C)C2
InChIInChI=1S/C19H22N2O6S/c1-4-26-18-8-14-7-13(3)27-19(14)9-15(18)11-20-28(24,25)16-6-5-12(2)17(10-16)21(22)23/h5-6,8-10,13,20H,4,7,11H2,1-3H3/t13-/m1/s1
InChIKeyZAUBBILNOXEQOB-CYBMUJFWSA-N
XLogP3.10
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
CID 9189966
4-ethoxy-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189967
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9190059
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 9190068
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-fluorobenzenesulfonamide
CID 9189970
3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189987
N-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfamoyl]phenyl]acetamide
CID 9189959
3-(dimethylamino)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]benzenesulfonamide
CID 75511438
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 9190077
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]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24550255
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 9190049) is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide is CCOc1cc2c(cc1CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)O[C@H](C)C2.
What is the InChIKey of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZAUBBILNOXEQOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-26-18-8-14-7-13(3)27-19(14)9-15(18)11-20-28(24,25)16-6-5-12(2)17(10-16)21(22)23/h5-6,8-10,13,20H,4,7,11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 406.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).