N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide

C17H19FN2O6S — CID 8801352

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN2O6S/c1-4-19(11-12-5-8-16(25-2)17(9-12)26-3)27(23,24)13-6-7-14(18)15(10-13)20(21)22/h5-10H,4,11H2,1-3H3
InChIKeyVIWMTHHPWKPNEX-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.96
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide (PubChem CID 8801352) has the molecular formula C17H19FN2O6S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
PubChem CID8801352
Molecular FormulaC17H19FN2O6S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN2O6S/c1-4-19(11-12-5-8-16(25-2)17(9-12)26-3)27(23,24)13-6-7-14(18)15(10-13)20(21)22/h5-10H,4,11H2,1-3H3
InChIKeyVIWMTHHPWKPNEX-UHFFFAOYSA-N
XLogP2.96
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
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

4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 8801326
(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55340511
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-dioxoisoindole-5-sulfonamide
CID 56561819
N,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
CID 46410826
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219
[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776978
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide (CID 8801352) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide is CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
The InChIKey is VIWMTHHPWKPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6S/c1-4-19(11-12-5-8-16(25-2)17(9-12)26-3)27(23,24)13-6-7-14(18)15(10-13)20(21)22/h5-10H,4,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide has a molecular weight of 398.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8801352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).