N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide

C17H14F3N5O4S — CID 133312141

IUPACN-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N5O4S/c1-21-30(28,29)14-5-6-15(16(8-14)25(26)27)23-12-9-22-24(10-12)13-4-2-3-11(7-13)17(18,19)20/h2-10,21,23H,1H3
InChIKeyMAEWFISTXXRBJU-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.45
Rot. Bonds6

About N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide

N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide (PubChem CID 133312141) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide
PubChem CID133312141
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC NameN-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N5O4S/c1-21-30(28,29)14-5-6-15(16(8-14)25(26)27)23-12-9-22-24(10-12)13-4-2-3-11(7-13)17(18,19)20/h2-10,21,23H,1H3
InChIKeyMAEWFISTXXRBJU-UHFFFAOYSA-N
XLogP3.45
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
CID 42948748
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
CID 25326340
N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 167876334
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide (CID 133312141) is N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide?
The InChIKey is MAEWFISTXXRBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-21-30(28,29)14-5-6-15(16(8-14)25(26)27)23-12-9-22-24(10-12)13-4-2-3-11(7-13)17(18,19)20/h2-10,21,23H,1H3.
What are the key properties of N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide?
N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide has a molecular weight of 441.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 133312141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).