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

C15H14ClFN2O4S — CID 24525700

IUPAC3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN2O4S/c1-10(11-4-3-5-12(8-11)19(20)21)18(2)24(22,23)13-6-7-15(17)14(16)9-13/h3-10H,1-2H3
InChIKeyHBYAQDSCZORHER-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.77
Rot. Bonds5

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

3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (PubChem CID 24525700) has the molecular formula C15H14ClFN2O4S and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
PubChem CID24525700
Molecular FormulaC15H14ClFN2O4S
Molecular Weight372.81 g/mol
Exact Mass372.03
IUPAC Name3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14ClFN2O4S/c1-10(11-4-3-5-12(8-11)19(20)21)18(2)24(22,23)13-6-7-15(17)14(16)9-13/h3-10H,1-2H3
InChIKeyHBYAQDSCZORHER-UHFFFAOYSA-N
XLogP3.77
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.77
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-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
3,4-diethoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525717
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(tetrazol-1-yl)benzenesulfonamide
CID 47814370
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
4-bromo-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61068098
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 47522149
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide (CID 24525700) is 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is CC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The InChIKey is HBYAQDSCZORHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O4S/c1-10(11-4-3-5-12(8-11)19(20)21)18(2)24(22,23)13-6-7-15(17)14(16)9-13/h3-10H,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide has a molecular weight of 372.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 24525700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).