4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide

C20H15F3N2O5S — CID 169372317

IUPAC4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15F3N2O5S/c1-13-5-7-19(8-6-13)31(28,29)24-15-10-16(25(26)27)12-18(11-15)30-17-4-2-3-14(9-17)20(21,22)23/h2-12,24H,1H3
InChIKeyGDZUSAQKBVRVIM-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.52
Rot. Bonds6

About 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide

4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide (PubChem CID 169372317) has the molecular formula C20H15F3N2O5S and a molecular weight of 452.41 g/mol. Its IUPAC name is 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
PubChem CID169372317
Molecular FormulaC20H15F3N2O5S
Molecular Weight452.41 g/mol
Exact Mass452.07
IUPAC Name4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15F3N2O5S/c1-13-5-7-19(8-6-13)31(28,29)24-15-10-16(25(26)27)12-18(11-15)30-17-4-2-3-14(9-17)20(21,22)23/h2-12,24H,1H3
InChIKeyGDZUSAQKBVRVIM-UHFFFAOYSA-N
XLogP5.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
CID 169371299
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19452802
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide (CID 169372317) is 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
The InChIKey is GDZUSAQKBVRVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5S/c1-13-5-7-19(8-6-13)31(28,29)24-15-10-16(25(26)27)12-18(11-15)30-17-4-2-3-14(9-17)20(21,22)23/h2-12,24H,1H3.
What are the key properties of 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide has a molecular weight of 452.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 169372317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).