N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide

C17H17F3N4O5S — CID 24661935

IUPACN-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCNS(=O)(=O)c1ccc(NCCNC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O5S/c1-21-30(28,29)13-6-7-14(15(10-13)24(26)27)22-8-9-23-16(25)11-2-4-12(5-3-11)17(18,19)20/h2-7,10,21-22H,8-9H2,1H3,(H,23,25)
InChIKeyMJWWJASLXWETAV-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.36
Rot. Bonds8

About N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 24661935) has the molecular formula C17H17F3N4O5S and a molecular weight of 446.41 g/mol. Its IUPAC name is N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID24661935
Molecular FormulaC17H17F3N4O5S
Molecular Weight446.41 g/mol
Exact Mass446.09
IUPAC NameN-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCNS(=O)(=O)c1ccc(NCCNC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O5S/c1-21-30(28,29)13-6-7-14(15(10-13)24(26)27)22-8-9-23-16(25)11-2-4-12(5-3-11)17(18,19)20/h2-7,10,21-22H,8-9H2,1H3,(H,23,25)
InChIKeyMJWWJASLXWETAV-UHFFFAOYSA-N
XLogP2.36
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.36
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'}

Analyze N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 24549955
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
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
2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 55489558
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
4-(methylsulfamoyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774274
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide (CID 24661935) is N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide is CNS(=O)(=O)c1ccc(NCCNC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MJWWJASLXWETAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5S/c1-21-30(28,29)13-6-7-14(15(10-13)24(26)27)22-8-9-23-16(25)11-2-4-12(5-3-11)17(18,19)20/h2-7,10,21-22H,8-9H2,1H3,(H,23,25).
What are the key properties of N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 446.41 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24661935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).