N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

C14H10BrF3N2O4S — CID 169370176

IUPACN-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c([N+](=O)[O-])cc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C14H10BrF3N2O4S/c1-8-2-4-10(5-3-8)25(23,24)19-13-11(14(16,17)18)6-9(15)7-12(13)20(21)22/h2-7,19H,1H3
InChIKeyRRZIIGJYTLRVOA-UHFFFAOYSA-N
MW439.21 g/mol
LogP4.49
Rot. Bonds4

About N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169370176) has the molecular formula C14H10BrF3N2O4S and a molecular weight of 439.21 g/mol. Its IUPAC name is N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169370176
Molecular FormulaC14H10BrF3N2O4S
Molecular Weight439.21 g/mol
Exact Mass437.95
IUPAC NameN-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c([N+](=O)[O-])cc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C14H10BrF3N2O4S/c1-8-2-4-10(5-3-8)25(23,24)19-13-11(14(16,17)18)6-9(15)7-12(13)20(21)22/h2-7,19H,1H3
InChIKeyRRZIIGJYTLRVOA-UHFFFAOYSA-N
XLogP4.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 54.49
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

N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373053
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371227
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 102196173
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (CID 169370176) is N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c([N+](=O)[O-])cc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is RRZIIGJYTLRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O4S/c1-8-2-4-10(5-3-8)25(23,24)19-13-11(14(16,17)18)6-9(15)7-12(13)20(21)22/h2-7,19H,1H3.
What are the key properties of N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 439.21 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).