3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide

C20H16F3IN4O4S — CID 51347355

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide
SMILESNC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C20H16F3IN4O4S/c21-13-7-11(24)4-5-15(13)28-19-17(20(25)29)16(8-14(22)18(19)23)32-12-3-1-2-10(6-12)9-27-33(26,30)31/h1-8,27-28H,9H2,(H2,25,29)(H2,26,30,31)
InChIKeyKQYTZJXGFPXBER-UHFFFAOYSA-N
MW592.34 g/mol
LogP3.64
Rot. Bonds8

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide (PubChem CID 51347355) has the molecular formula C20H16F3IN4O4S and a molecular weight of 592.34 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide
PubChem CID51347355
Molecular FormulaC20H16F3IN4O4S
Molecular Weight592.34 g/mol
Exact Mass591.99
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide
SMILESNC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C20H16F3IN4O4S/c21-13-7-11(24)4-5-15(13)28-19-17(20(25)29)16(8-14(22)18(19)23)32-12-3-1-2-10(6-12)9-27-33(26,30)31/h1-8,27-28H,9H2,(H2,25,29)(H2,26,30,31)
InChIKeyKQYTZJXGFPXBER-UHFFFAOYSA-N
XLogP3.64
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.34
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide (CID 51347355) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide is NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide?
The InChIKey is KQYTZJXGFPXBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3IN4O4S/c21-13-7-11(24)4-5-15(13)28-19-17(20(25)29)16(8-14(22)18(19)23)32-12-3-1-2-10(6-12)9-27-33(26,30)31/h1-8,27-28H,9H2,(H2,25,29)(H2,26,30,31).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide has a molecular weight of 592.34 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[(sulfamoylamino)methyl]phenoxy]benzamide is sourced from PubChem (CID 51347355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).