3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide

C16H17FN2O4S — CID 55689394

IUPAC3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C16H17FN2O4S/c1-11-7-8-15(10-16(11)17)24(22,23)18(3)12(2)13-5-4-6-14(9-13)19(20)21/h4-10,12H,1-3H3
InChIKeyODSDGRAOHGSGQP-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.42
Rot. Bonds5

About 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide

3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (PubChem CID 55689394) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
PubChem CID55689394
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C16H17FN2O4S/c1-11-7-8-15(10-16(11)17)24(22,23)18(3)12(2)13-5-4-6-14(9-13)19(20)21/h4-10,12H,1-3H3
InChIKeyODSDGRAOHGSGQP-UHFFFAOYSA-N
XLogP3.42
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
N-(3-fluoro-4-methylphenyl)-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 93207315
3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525717
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
CID 47814370
N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 39984820
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
5-(diethylsulfamoyl)-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408377
4-bromo-3-fluoro-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 103697221
N-[1-(1-benzofuran-2-yl)ethyl]-3-fluoro-N,4-dimethylbenzenesulfonamide
CID 46452657
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 47522149

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (CID 55689394) is 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The InChIKey is ODSDGRAOHGSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-11-7-8-15(10-16(11)17)24(22,23)18(3)12(2)13-5-4-6-14(9-13)19(20)21/h4-10,12H,1-3H3.
What are the key properties of 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide has a molecular weight of 352.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 55689394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).