2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

C16H12F3N3O2S — CID 31841722

IUPAC2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cnn(-c2ccccc2)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3N3O2S/c17-13-6-7-14(16(19)15(13)18)25(23,24)21-9-11-8-20-22(10-11)12-4-2-1-3-5-12/h1-8,10,21H,9H2
InChIKeyHXTBKLOKCNXRPS-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.77
Rot. Bonds5

About 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 31841722) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID31841722
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cnn(-c2ccccc2)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3N3O2S/c17-13-6-7-14(16(19)15(13)18)25(23,24)21-9-11-8-20-22(10-11)12-4-2-1-3-5-12/h1-8,10,21H,9H2
InChIKeyHXTBKLOKCNXRPS-UHFFFAOYSA-N
XLogP2.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 26541420
4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 37262748
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 31111062
(E)-2-(4-chlorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethenesulfonamide
CID 31841750
N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide
CID 16616688
N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-sulfonamide
CID 134017774
2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide
CID 166251466
2,3,4-trifluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572415
4-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495378
5-(ethylsulfamoyl)-2-fluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55813430
2-(2-fluorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43824526

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (CID 31841722) is 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1cnn(-c2ccccc2)c1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is HXTBKLOKCNXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c17-13-6-7-14(16(19)15(13)18)25(23,24)21-9-11-8-20-22(10-11)12-4-2-1-3-5-12/h1-8,10,21H,9H2.
What are the key properties of 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 367.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 31841722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).