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

C18H12F6IN3O2S — CID 58133077

IUPACN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Cc2ccc(I)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C18H12F6IN3O2S/c1-28-8-15(17(26-28)18(22,23)24)31(29,30)27-14-5-4-12(19)16(21)11(14)6-9-2-3-10(25)7-13(9)20/h2-5,7-8,27H,6H2,1H3
InChIKeyNDLLPBVYTWEPRK-UHFFFAOYSA-N
MW575.27 g/mol
LogP4.85
Rot. Bonds5

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

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 58133077) has the molecular formula C18H12F6IN3O2S and a molecular weight of 575.27 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID58133077
Molecular FormulaC18H12F6IN3O2S
Molecular Weight575.27 g/mol
Exact Mass574.96
IUPAC NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Cc2ccc(I)cc2F)c(C(F)(F)F)n1
InChIInChI=1S/C18H12F6IN3O2S/c1-28-8-15(17(26-28)18(22,23)24)31(29,30)27-14-5-4-12(19)16(21)11(14)6-9-2-3-10(25)7-13(9)20/h2-5,7-8,27H,6H2,1H3
InChIKeyNDLLPBVYTWEPRK-UHFFFAOYSA-N
XLogP4.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 58133077) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Cc2ccc(I)cc2F)c(C(F)(F)F)n1.
What is the InChIKey of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is NDLLPBVYTWEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6IN3O2S/c1-28-8-15(17(26-28)18(22,23)24)31(29,30)27-14-5-4-12(19)16(21)11(14)6-9-2-3-10(25)7-13(9)20/h2-5,7-8,27H,6H2,1H3.
What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 575.27 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 58133077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).