4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

C20H23F3N4O5S — CID 24549953

IUPAC4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23F3N4O5S/c1-19(2,3)26-33(31,32)15-7-4-13(5-8-15)18(28)25-11-10-24-16-9-6-14(20(21,22)23)12-17(16)27(29)30/h4-9,12,24,26H,10-11H2,1-3H3,(H,25,28)
InChIKeyVWUXJBLBNGPGLD-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.53
Rot. Bonds8

About 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 24549953) has the molecular formula C20H23F3N4O5S and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID24549953
Molecular FormulaC20H23F3N4O5S
Molecular Weight488.49 g/mol
Exact Mass488.13
IUPAC Name4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23F3N4O5S/c1-19(2,3)26-33(31,32)15-7-4-13(5-8-15)18(28)25-11-10-24-16-9-6-14(20(21,22)23)12-17(16)27(29)30/h4-9,12,24,26H,10-11H2,1-3H3,(H,25,28)
InChIKeyVWUXJBLBNGPGLD-UHFFFAOYSA-N
XLogP3.53
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 24549955
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (CID 24549953) is 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is VWUXJBLBNGPGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O5S/c1-19(2,3)26-33(31,32)15-7-4-13(5-8-15)18(28)25-11-10-24-16-9-6-14(20(21,22)23)12-17(16)27(29)30/h4-9,12,24,26H,10-11H2,1-3H3,(H,25,28).
What are the key properties of 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 488.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 24549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).