3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide

C14H14FN3O4S — CID 75477742

IUPAC3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14FN3O4S/c15-11-4-1-3-10(9-11)7-8-17-12-5-2-6-13(23(16,21)22)14(12)18(19)20/h1-6,9,17H,7-8H2,(H2,16,21,22)
InChIKeyCZAUKCSZBUOWKG-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.04
Rot. Bonds6

About 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide

3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide (PubChem CID 75477742) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
PubChem CID75477742
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCCc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14FN3O4S/c15-11-4-1-3-10(9-11)7-8-17-12-5-2-6-13(23(16,21)22)14(12)18(19)20/h1-6,9,17H,7-8H2,(H2,16,21,22)
InChIKeyCZAUKCSZBUOWKG-UHFFFAOYSA-N
XLogP2.04
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
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

N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
CID 63237015
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
CID 75522217
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887893
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
CID 133443248

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide (CID 75477742) is 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide is NS(=O)(=O)c1cccc(NCCc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide?
The InChIKey is CZAUKCSZBUOWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c15-11-4-1-3-10(9-11)7-8-17-12-5-2-6-13(23(16,21)22)14(12)18(19)20/h1-6,9,17H,7-8H2,(H2,16,21,22).
What are the key properties of 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide?
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide has a molecular weight of 339.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 75477742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).