4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

C15H16FN3O4S — CID 34152190

IUPAC4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16FN3O4S/c1-11-10-12(16)2-7-15(11)24(22,23)18-9-8-17-13-3-5-14(6-4-13)19(20)21/h2-7,10,17-18H,8-9H2,1H3
InChIKeyRSOWIUPHBLDZMG-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.43
Rot. Bonds7

About 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 34152190) has the molecular formula C15H16FN3O4S and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
PubChem CID34152190
Molecular FormulaC15H16FN3O4S
Molecular Weight353.38 g/mol
Exact Mass353.08
IUPAC Name4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16FN3O4S/c1-11-10-12(16)2-7-15(11)24(22,23)18-9-8-17-13-3-5-14(6-4-13)19(20)21/h2-7,10,17-18H,8-9H2,1H3
InChIKeyRSOWIUPHBLDZMG-UHFFFAOYSA-N
XLogP2.43
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2932668
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
N-[2-(4-nitroanilino)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 9032452
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 46534971
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (CID 34152190) is 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is RSOWIUPHBLDZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4S/c1-11-10-12(16)2-7-15(11)24(22,23)18-9-8-17-13-3-5-14(6-4-13)19(20)21/h2-7,10,17-18H,8-9H2,1H3.
What are the key properties of 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 353.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 34152190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).