4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C15H13F3N2O5S — CID 31068808

IUPAC4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13F3N2O5S/c1-25-12-5-6-14(13(8-12)20(21)22)26(23,24)19-9-10-3-2-4-11(7-10)15(16,17)18/h2-8,19H,9H2,1H3
InChIKeySUBGTQCZDSVVIY-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.10
Rot. Bonds6

About 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 31068808) has the molecular formula C15H13F3N2O5S and a molecular weight of 390.34 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID31068808
Molecular FormulaC15H13F3N2O5S
Molecular Weight390.34 g/mol
Exact Mass390.05
IUPAC Name4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13F3N2O5S/c1-25-12-5-6-14(13(8-12)20(21)22)26(23,24)19-9-10-3-2-4-11(7-10)15(16,17)18/h2-8,19H,9H2,1H3
InChIKeySUBGTQCZDSVVIY-UHFFFAOYSA-N
XLogP3.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.10
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

N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
5-chloro-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3794261
5-bromo-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3769596
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 7995386
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
4-methoxy-2-nitro-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 18148096

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 31068808) is 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is SUBGTQCZDSVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S/c1-25-12-5-6-14(13(8-12)20(21)22)26(23,24)19-9-10-3-2-4-11(7-10)15(16,17)18/h2-8,19H,9H2,1H3.
What are the key properties of 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 390.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 31068808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).