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

C14H11F3N2O4S — CID 17415879

IUPAC3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O4S/c1-9-3-2-4-11(7-9)24(22,23)18-10-5-6-13(19(20)21)12(8-10)14(15,16)17/h2-8,18H,1H3
InChIKeyILVNDXZIBSKURN-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.72
Rot. Bonds4

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

3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 17415879) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID17415879
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O4S/c1-9-3-2-4-11(7-9)24(22,23)18-10-5-6-13(19(20)21)12(8-10)14(15,16)17/h2-8,18H,1H3
InChIKeyILVNDXZIBSKURN-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-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3811845
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 47516585
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
CID 162644046
3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 4669195
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 102196173
N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 17415879) is 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is ILVNDXZIBSKURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-9-3-2-4-11(7-9)24(22,23)18-10-5-6-13(19(20)21)12(8-10)14(15,16)17/h2-8,18H,1H3.
What are the key properties of 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-methyl-N-[4-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 3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 17415879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).