N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide

C17H16N2O5S — CID 25488118

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESC[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-12(16-11-13-7-3-5-9-15(13)24-16)18(2)25(22,23)17-10-6-4-8-14(17)19(20)21/h3-12H,1-2H3/t12-/m0/s1
InChIKeyBRYMGEUQACOXJU-LBPRGKRZSA-N
MW360.39 g/mol
LogP3.72
Rot. Bonds5

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 25488118) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID25488118
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESC[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-12(16-11-13-7-3-5-9-15(13)24-16)18(2)25(22,23)17-10-6-4-8-14(17)19(20)21/h3-12H,1-2H3/t12-/m0/s1
InChIKeyBRYMGEUQACOXJU-LBPRGKRZSA-N
XLogP3.72
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide
CID 42946017
N-[1-(1-benzofuran-2-yl)ethyl]-3-fluoro-N,4-dimethylbenzenesulfonamide
CID 46452657
N-[1-(1-benzofuran-2-yl)ethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 42947496
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
CID 46550836
(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 51873250
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
methyl 3-[1-(1-benzofuran-2-yl)ethyl-methylsulfamoyl]benzoate
CID 134002955
N-[1-(1-benzofuran-2-yl)ethyl-methylsulfamoyl]-N-butylbutan-1-amine
CID 55905246

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (CID 25488118) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is C[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is BRYMGEUQACOXJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-12(16-11-13-7-3-5-9-15(13)24-16)18(2)25(22,23)17-10-6-4-8-14(17)19(20)21/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 360.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 25488118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).