(2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide

C10H16FIN2O2S — CID 167138483

IUPAC(2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide
SMILESC=CC/C=C\C=C(\F)CS(=O)(=O)NCCNI
InChIInChI=1S/C10H16FIN2O2S/c1-2-3-4-5-6-10(11)9-17(15,16)14-8-7-13-12/h2,4-6,13-14H,1,3,7-9H2/b5-4-,10-6+
InChIKeyBMCFPPCCZJKUOO-VWJYOPCBSA-N
MW374.22 g/mol
LogP1.83
Rot. Bonds9

About (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide

(2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide (PubChem CID 167138483) has the molecular formula C10H16FIN2O2S and a molecular weight of 374.22 g/mol. Its IUPAC name is (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide.

Molecular Properties

Compound Name(2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide
PubChem CID167138483
Molecular FormulaC10H16FIN2O2S
Molecular Weight374.22 g/mol
Exact Mass374.00
IUPAC Name(2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide
SMILESC=CC/C=C\C=C(\F)CS(=O)(=O)NCCNI
InChIInChI=1S/C10H16FIN2O2S/c1-2-3-4-5-6-10(11)9-17(15,16)14-8-7-13-12/h2,4-6,13-14H,1,3,7-9H2/b5-4-,10-6+
InChIKeyBMCFPPCCZJKUOO-VWJYOPCBSA-N
XLogP1.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide?
The IUPAC name of (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide (CID 167138483) is (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide.
What is the SMILES notation for (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide?
The canonical SMILES for (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide is C=CC/C=C\C=C(\F)CS(=O)(=O)NCCNI.
What is the InChIKey of (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide?
The InChIKey is BMCFPPCCZJKUOO-VWJYOPCBSA-N. The full InChI is InChI=1S/C10H16FIN2O2S/c1-2-3-4-5-6-10(11)9-17(15,16)14-8-7-13-12/h2,4-6,13-14H,1,3,7-9H2/b5-4-,10-6+.
What are the key properties of (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide?
(2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide has a molecular weight of 374.22 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-fluoro-N-[2-(iodoamino)ethyl]octa-2,4,7-triene-1-sulfonamide is sourced from PubChem (CID 167138483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).