N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C17H11F6IN4O2S — CID 53492364

IUPACN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C17H11F6IN4O2S/c1-28-7-13(16(26-28)17(21,22)23)31(29,30)27-12-5-3-9(18)14(20)15(12)25-11-4-2-8(24)6-10(11)19/h2-7,25,27H,1H3
InChIKeyLRQDUHDUFGEDCZ-UHFFFAOYSA-N
MW576.26 g/mol
LogP5.01
Rot. Bonds5

About N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 53492364) has the molecular formula C17H11F6IN4O2S and a molecular weight of 576.26 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID53492364
Molecular FormulaC17H11F6IN4O2S
Molecular Weight576.26 g/mol
Exact Mass575.96
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C17H11F6IN4O2S/c1-28-7-13(16(26-28)17(21,22)23)31(29,30)27-12-5-3-9(18)14(20)15(12)25-11-4-2-8(24)6-10(11)19/h2-7,25,27H,1H3
InChIKeyLRQDUHDUFGEDCZ-UHFFFAOYSA-N
XLogP5.01
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 1508667
4-{[4-(4-Fluorophenyl)piperazinyl]sulfonyl}-1,3-dimethylpyrazole
CID 6469600
1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 6465735
N-(2,4-difluorophenyl)-4-pyrazol-1-ylbenzenesulfonamide
CID 16022074
1-[1-(Difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-4-methyl-2,3-dihydroquinoxaline
CID 46382925
US9656955, Example 476
CID 90406931
1-methyl-N-(2-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 2813507
N-(2,5-difluorophenyl)-4-(1H-pyrazol-1-yl)-1-benzenesulfonamide
CID 6626016
N-(4-fluorophenyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 20914776
2-fluoro-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzenesulfonamide
CID 71808062
N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-4-sulfonamide
CID 72005878
4-fluoro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4572738

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 53492364) is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)c(C(F)(F)F)n1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is LRQDUHDUFGEDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6IN4O2S/c1-28-7-13(16(26-28)17(21,22)23)31(29,30)27-12-5-3-9(18)14(20)15(12)25-11-4-2-8(24)6-10(11)19/h2-7,25,27H,1H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 576.26 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 53492364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).