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

C14H11F3N2O4S — CID 102196173

IUPAC4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O4S/c1-9-5-7-10(8-6-9)24(22,23)18-12-4-2-3-11(14(15,16)17)13(12)19(20)21/h2-8,18H,1H3
InChIKeyUYHADVURXVVBSA-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.72
Rot. Bonds4

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

4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 102196173) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID102196173
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O4S/c1-9-5-7-10(8-6-9)24(22,23)18-12-4-2-3-11(14(15,16)17)13(12)19(20)21/h2-8,18H,1H3
InChIKeyUYHADVURXVVBSA-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

N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 5013435
N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373053
N-[2-methyl-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 141280125
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3811845
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17415879
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-propan-2-yl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3597122
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274332

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 102196173) is 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is UYHADVURXVVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-9-5-7-10(8-6-9)24(22,23)18-12-4-2-3-11(14(15,16)17)13(12)19(20)21/h2-8,18H,1H3.
What are the key properties of 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-methyl-N-[2-nitro-3-(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 4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 102196173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).