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

C15H14F3N3O4S — CID 2906195

IUPACN-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)13-10-11(21(22)23)6-7-14(13)19-8-9-20-26(24,25)12-4-2-1-3-5-12/h1-7,10,19-20H,8-9H2
InChIKeyLACYVQTZFLNCGK-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.00
Rot. Bonds7

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

N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (PubChem CID 2906195) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
PubChem CID2906195
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC NameN-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)13-10-11(21(22)23)6-7-14(13)19-8-9-20-26(24,25)12-4-2-1-3-5-12/h1-7,10,19-20H,8-9H2
InChIKeyLACYVQTZFLNCGK-UHFFFAOYSA-N
XLogP3.00
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.00
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 N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (CID 2906195) is N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The InChIKey is LACYVQTZFLNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c16-15(17,18)13-10-11(21(22)23)6-7-14(13)19-8-9-20-26(24,25)12-4-2-1-3-5-12/h1-7,10,19-20H,8-9H2.
What are the key properties of N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide has a molecular weight of 389.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2906195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).