N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide

C19H19F3N4O5S — CID 24549955

IUPACN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N4O5S/c1-2-9-25-32(30,31)15-6-3-13(4-7-15)18(27)24-11-10-23-16-8-5-14(19(20,21)22)12-17(16)26(28)29/h2-8,12,23,25H,1,9-11H2,(H,24,27)
InChIKeyMVVVVVVWVMRWCU-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.92
Rot. Bonds10

About N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide

N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide (PubChem CID 24549955) has the molecular formula C19H19F3N4O5S and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
PubChem CID24549955
Molecular FormulaC19H19F3N4O5S
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N4O5S/c1-2-9-25-32(30,31)15-6-3-13(4-7-15)18(27)24-11-10-23-16-8-5-14(19(20,21)22)12-17(16)26(28)29/h2-8,12,23,25H,1,9-11H2,(H,24,27)
InChIKeyMVVVVVVWVMRWCU-UHFFFAOYSA-N
XLogP2.92
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
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
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 24549850
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide (CID 24549955) is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is MVVVVVVWVMRWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5S/c1-2-9-25-32(30,31)15-6-3-13(4-7-15)18(27)24-11-10-23-16-8-5-14(19(20,21)22)12-17(16)26(28)29/h2-8,12,23,25H,1,9-11H2,(H,24,27).
What are the key properties of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide?
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 472.45 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 24549955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).