N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C19H14F3N3O5S — CID 70696919

IUPACN-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1cc(Oc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H14F3N3O5S/c20-19(21,22)12-3-1-6-16(9-12)31(28,29)24-13-4-2-5-14(10-13)30-15-7-8-18(25(26)27)17(23)11-15/h1-11,24H,23H2
InChIKeyLMKLMODJWFEJMY-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.79
Rot. Bonds6

About N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 70696919) has the molecular formula C19H14F3N3O5S and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID70696919
Molecular FormulaC19H14F3N3O5S
Molecular Weight453.40 g/mol
Exact Mass453.06
IUPAC NameN-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1cc(Oc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H14F3N3O5S/c20-19(21,22)12-3-1-6-16(9-12)31(28,29)24-13-4-2-5-14(10-13)30-15-7-8-18(25(26)27)17(23)11-15/h1-11,24H,23H2
InChIKeyLMKLMODJWFEJMY-UHFFFAOYSA-N
XLogP4.79
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 70696919) is N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide is Nc1cc(Oc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LMKLMODJWFEJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5S/c20-19(21,22)12-3-1-6-16(9-12)31(28,29)24-13-4-2-5-14(10-13)30-15-7-8-18(25(26)27)17(23)11-15/h1-11,24H,23H2.
What are the key properties of N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-nitrophenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70696919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).