3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide

C16H16F3N3O4S — CID 133286492

IUPAC3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide
SMILESCCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H16F3N3O4S/c1-2-13(10-4-3-5-12(8-10)27(20,25)26)21-14-7-6-11(16(17,18)19)9-15(14)22(23)24/h3-9,13,21H,2H2,1H3,(H2,20,25,26)
InChIKeyVNCMRUHLCOWBKJ-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.82
Rot. Bonds6

About 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide

3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide (PubChem CID 133286492) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide
PubChem CID133286492
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide
SMILESCCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H16F3N3O4S/c1-2-13(10-4-3-5-12(8-10)27(20,25)26)21-14-7-6-11(16(17,18)19)9-15(14)22(23)24/h3-9,13,21H,2H2,1H3,(H2,20,25,26)
InChIKeyVNCMRUHLCOWBKJ-UHFFFAOYSA-N
XLogP3.82
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.82
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'}

Analyze 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide 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

3-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 133286489
2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
CID 86602208
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
The IUPAC name of 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide (CID 133286492) is 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide is CCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
The InChIKey is VNCMRUHLCOWBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-2-13(10-4-3-5-12(8-10)27(20,25)26)21-14-7-6-11(16(17,18)19)9-15(14)22(23)24/h3-9,13,21H,2H2,1H3,(H2,20,25,26).
What are the key properties of 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide has a molecular weight of 403.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide is sourced from PubChem (CID 133286492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).