N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide

C19H15F3INO3S — CID 58133015

IUPACN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Cc2ccc(I)cc2F)c(C)o1
InChIInChI=1S/C19H15F3INO3S/c1-10-7-18(11(2)27-10)28(25,26)24-17-6-5-15(20)19(22)14(17)8-12-3-4-13(23)9-16(12)21/h3-7,9,24H,8H2,1-2H3
InChIKeyKDINHOMCSCBFJW-UHFFFAOYSA-N
MW521.30 g/mol
LogP5.31
Rot. Bonds5

About N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide (PubChem CID 58133015) has the molecular formula C19H15F3INO3S and a molecular weight of 521.30 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
PubChem CID58133015
Molecular FormulaC19H15F3INO3S
Molecular Weight521.30 g/mol
Exact Mass520.98
IUPAC NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Cc2ccc(I)cc2F)c(C)o1
InChIInChI=1S/C19H15F3INO3S/c1-10-7-18(11(2)27-10)28(25,26)24-17-6-5-15(20)19(22)14(17)8-12-3-4-13(23)9-16(12)21/h3-7,9,24H,8H2,1-2H3
InChIKeyKDINHOMCSCBFJW-UHFFFAOYSA-N
XLogP5.31
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-2,5-dimethylfuran-3-sulfonamide?
The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide (CID 58133015) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2Cc2ccc(I)cc2F)c(C)o1.
What is the InChIKey of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide?
The InChIKey is KDINHOMCSCBFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3INO3S/c1-10-7-18(11(2)27-10)28(25,26)24-17-6-5-15(20)19(22)14(17)8-12-3-4-13(23)9-16(12)21/h3-7,9,24H,8H2,1-2H3.
What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide?
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide has a molecular weight of 521.30 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide is sourced from PubChem (CID 58133015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).