N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide

C16H17FN2O5S — CID 55903608

IUPACN-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C16H17FN2O5S/c1-12-6-5-8-14(19(20)21)16(12)25(22,23)18(2)10-11-24-15-9-4-3-7-13(15)17/h3-9H,10-11H2,1-2H3
InChIKeyLFKIQKBOPOPKPB-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.74
Rot. Bonds7

About N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide

N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 55903608) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
PubChem CID55903608
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C16H17FN2O5S/c1-12-6-5-8-14(19(20)21)16(12)25(22,23)18(2)10-11-24-15-9-4-3-7-13(15)17/h3-9H,10-11H2,1-2H3
InChIKeyLFKIQKBOPOPKPB-UHFFFAOYSA-N
XLogP2.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.74
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

methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 61073024
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815
2-fluoro-1-methyl-3-[2-(2-nitrophenyl)ethoxy]benzene
CID 107661881
N-[4-[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]phenyl]acetamide
CID 17465388
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55431330
3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile
CID 35431939
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544444

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide (CID 55903608) is N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)CCOc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is LFKIQKBOPOPKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-12-6-5-8-14(19(20)21)16(12)25(22,23)18(2)10-11-24-15-9-4-3-7-13(15)17/h3-9H,10-11H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide?
N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 368.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 55903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).