4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide

C16H16F3N3O4S — CID 2925402

IUPAC4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-11-2-5-13(6-3-11)27(25,26)21-9-8-20-15-7-4-12(22(23)24)10-14(15)16(17,18)19/h2-7,10,20-21H,8-9H2,1H3
InChIKeyZKUDWUZHCCDJAQ-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.31
Rot. Bonds7

About 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide

4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (PubChem CID 2925402) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
PubChem CID2925402
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-11-2-5-13(6-3-11)27(25,26)21-9-8-20-15-7-4-12(22(23)24)10-14(15)16(17,18)19/h2-7,10,20-21H,8-9H2,1H3
InChIKeyZKUDWUZHCCDJAQ-UHFFFAOYSA-N
XLogP3.31
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (CID 2925402) is 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The InChIKey is ZKUDWUZHCCDJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-11-2-5-13(6-3-11)27(25,26)21-9-8-20-15-7-4-12(22(23)24)10-14(15)16(17,18)19/h2-7,10,20-21H,8-9H2,1H3.
What are the key properties of 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide has a molecular weight of 403.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2925402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).