2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C14H11F3N2O4S — CID 52698717

IUPAC2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O4S/c1-9-3-2-4-12(19(20)21)13(9)24(22,23)18-11-7-5-10(6-8-11)14(15,16)17/h2-8,18H,1H3
InChIKeyGVBXKRDYDGDTOF-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.72
Rot. Bonds4

About 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 52698717) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID52698717
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O4S/c1-9-3-2-4-12(19(20)21)13(9)24(22,23)18-11-7-5-10(6-8-11)14(15,16)17/h2-8,18H,1H3
InChIKeyGVBXKRDYDGDTOF-UHFFFAOYSA-N
XLogP3.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 52699412
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215
N-(2-aminophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 43605528
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 103895100
3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 71392982
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 52698717) is 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GVBXKRDYDGDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-9-3-2-4-12(19(20)21)13(9)24(22,23)18-11-7-5-10(6-8-11)14(15,16)17/h2-8,18H,1H3.
What are the key properties of 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 360.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 52698717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).