4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

C15H15F2N3O4S — CID 133302386

IUPAC4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15F2N3O4S/c1-18-25(23,24)12-4-5-14(15(9-12)20(21)22)19-7-6-10-2-3-11(16)8-13(10)17/h2-5,8-9,18-19H,6-7H2,1H3
InChIKeyJEEIJWXDYNAXTL-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.44
Rot. Bonds7

About 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133302386) has the molecular formula C15H15F2N3O4S and a molecular weight of 371.37 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133302386
Molecular FormulaC15H15F2N3O4S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15F2N3O4S/c1-18-25(23,24)12-4-5-14(15(9-12)20(21)22)19-7-6-10-2-3-11(16)8-13(10)17/h2-5,8-9,18-19H,6-7H2,1H3
InChIKeyJEEIJWXDYNAXTL-UHFFFAOYSA-N
XLogP2.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.44
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-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133375156
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N-[2-(2,4-difluorophenyl)ethyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
CID 166229475
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
CID 71871110
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 133302386) is 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCc2ccc(F)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is JEEIJWXDYNAXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4S/c1-18-25(23,24)12-4-5-14(15(9-12)20(21)22)19-7-6-10-2-3-11(16)8-13(10)17/h2-5,8-9,18-19H,6-7H2,1H3.
What are the key properties of 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 371.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133302386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).