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

C16H16F3IN4O2S — CID 11295217

IUPACN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCNCC1
InChIInChI=1S/C16H16F3IN4O2S/c17-11-2-4-14(23-27(25,26)24-7-5-21-6-8-24)16(15(11)19)22-13-3-1-10(20)9-12(13)18/h1-4,9,21-23H,5-8H2
InChIKeyPTZGDWJPODBAGY-UHFFFAOYSA-N
MW512.30 g/mol
LogP3.01
Rot. Bonds5

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

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide (PubChem CID 11295217) has the molecular formula C16H16F3IN4O2S and a molecular weight of 512.30 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide
PubChem CID11295217
Molecular FormulaC16H16F3IN4O2S
Molecular Weight512.30 g/mol
Exact Mass512.00
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCNCC1
InChIInChI=1S/C16H16F3IN4O2S/c17-11-2-4-14(23-27(25,26)24-7-5-21-6-8-24)16(15(11)19)22-13-3-1-10(20)9-12(13)18/h1-4,9,21-23H,5-8H2
InChIKeyPTZGDWJPODBAGY-UHFFFAOYSA-N
XLogP3.01
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.30
LogP ≤ 53.01
H-Bond Donors ≤ 53
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-iodoanilino)phenyl]piperazine-1-sulfonamide?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide (CID 11295217) is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCNCC1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide?
The InChIKey is PTZGDWJPODBAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3IN4O2S/c17-11-2-4-14(23-27(25,26)24-7-5-21-6-8-24)16(15(11)19)22-13-3-1-10(20)9-12(13)18/h1-4,9,21-23H,5-8H2.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide?
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]piperazine-1-sulfonamide has a molecular weight of 512.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 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-iodoanilino)phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 11295217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).