2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

C14H11F3N2O5S — CID 52699412

IUPAC2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O5S/c1-9-4-2-7-12(19(20)21)13(9)25(22,23)18-10-5-3-6-11(8-10)24-14(15,16)17/h2-8,18H,1H3
InChIKeyGGBMTZFWHAIGHA-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.60
Rot. Bonds5

About 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 52699412) has the molecular formula C14H11F3N2O5S and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID52699412
Molecular FormulaC14H11F3N2O5S
Molecular Weight376.31 g/mol
Exact Mass376.03
IUPAC Name2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O5S/c1-9-4-2-7-12(19(20)21)13(9)25(22,23)18-10-5-3-6-11(8-10)24-14(15,16)17/h2-8,18H,1H3
InChIKeyGGBMTZFWHAIGHA-UHFFFAOYSA-N
XLogP3.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.60
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

2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3763224
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169204758
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
[3-[[2-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]boronic acid
CID 52939995
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867
N-[3-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 63000026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 52699412) is 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is GGBMTZFWHAIGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5S/c1-9-4-2-7-12(19(20)21)13(9)25(22,23)18-10-5-3-6-11(8-10)24-14(15,16)17/h2-8,18H,1H3.
What are the key properties of 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 376.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 52699412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).