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

C15H15FN2O4S — CID 24525683

IUPAC4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O4S/c1-11(12-4-3-5-14(10-12)18(19)20)17(2)23(21,22)15-8-6-13(16)7-9-15/h3-11H,1-2H3
InChIKeyRPCFPTWBFZMWMF-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.12
Rot. Bonds5

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

4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (PubChem CID 24525683) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
PubChem CID24525683
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H15FN2O4S/c1-11(12-4-3-5-14(10-12)18(19)20)17(2)23(21,22)15-8-6-13(16)7-9-15/h3-11H,1-2H3
InChIKeyRPCFPTWBFZMWMF-UHFFFAOYSA-N
XLogP3.12
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.12
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

3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525717
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 47522149
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
CID 47814370
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388
N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 47096598
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
N-[1-(4-fluorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 51278432
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (CID 24525683) is 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is CC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The InChIKey is RPCFPTWBFZMWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-11(12-4-3-5-14(10-12)18(19)20)17(2)23(21,22)15-8-6-13(16)7-9-15/h3-11H,1-2H3.
What are the key properties of 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide has a molecular weight of 338.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 24525683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).