2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

C17H19FN4O7S2 — CID 55430274

IUPAC2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19FN4O7S2/c1-19-31(28,29)12-3-5-14(18)13(9-12)17(23)21-8-7-20-15-6-4-11(30(2,26)27)10-16(15)22(24)25/h3-6,9-10,19-20H,7-8H2,1-2H3,(H,21,23)
InChIKeyXHMDQRJCYMEEPV-UHFFFAOYSA-N
MW474.49 g/mol
LogP0.89
Rot. Bonds9

About 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (PubChem CID 55430274) has the molecular formula C17H19FN4O7S2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
PubChem CID55430274
Molecular FormulaC17H19FN4O7S2
Molecular Weight474.49 g/mol
Exact Mass474.07
IUPAC Name2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19FN4O7S2/c1-19-31(28,29)12-3-5-14(18)13(9-12)17(23)21-8-7-20-15-6-4-11(30(2,26)27)10-16(15)22(24)25/h3-6,9-10,19-20H,7-8H2,1-2H3,(H,21,23)
InChIKeyXHMDQRJCYMEEPV-UHFFFAOYSA-N
XLogP0.89
TPSA164.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 55489558
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
CID 39983871
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
CID 24551377
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133302386

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (CID 55430274) is 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is CNS(=O)(=O)c1ccc(F)c(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The InChIKey is XHMDQRJCYMEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O7S2/c1-19-31(28,29)12-3-5-14(18)13(9-12)17(23)21-8-7-20-15-6-4-11(30(2,26)27)10-16(15)22(24)25/h3-6,9-10,19-20H,7-8H2,1-2H3,(H,21,23).
What are the key properties of 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide has a molecular weight of 474.49 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 55430274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).