4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide

C14H14FN3O4S — CID 9311159

IUPAC4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O4S/c15-11-3-1-10(2-4-11)7-8-17-13-6-5-12(23(16,21)22)9-14(13)18(19)20/h1-6,9,17H,7-8H2,(H2,16,21,22)
InChIKeyRJKODHPGCIJGFQ-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.04
Rot. Bonds6

About 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide

4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 9311159) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
PubChem CID9311159
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O4S/c15-11-3-1-10(2-4-11)7-8-17-13-6-5-12(23(16,21)22)9-14(13)18(19)20/h1-6,9,17H,7-8H2,(H2,16,21,22)
InChIKeyRJKODHPGCIJGFQ-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

4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
CID 55346619
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333
N-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133302386

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide (CID 9311159) is 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is RJKODHPGCIJGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c15-11-3-1-10(2-4-11)7-8-17-13-6-5-12(23(16,21)22)9-14(13)18(19)20/h1-6,9,17H,7-8H2,(H2,16,21,22).
What are the key properties of 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide?
4-[2-(4-fluorophenyl)ethylamino]-3-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 4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9311159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).