4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide

C14H19FN2O2S — CID 2331318

IUPAC4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N/C1=N/CCCCCC1
InChIInChI=1S/C14H19FN2O2S/c1-11-10-12(15)7-8-13(11)20(18,19)17-14-6-4-2-3-5-9-16-14/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyANFGYJFALJBMSB-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.78
Rot. Bonds2

About 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide

4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide (PubChem CID 2331318) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide
PubChem CID2331318
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N/C1=N/CCCCCC1
InChIInChI=1S/C14H19FN2O2S/c1-11-10-12(15)7-8-13(11)20(18,19)17-14-6-4-2-3-5-9-16-14/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyANFGYJFALJBMSB-UHFFFAOYSA-N
XLogP2.78
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide (CID 2331318) is 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)N/C1=N/CCCCCC1.
What is the InChIKey of 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide?
The InChIKey is ANFGYJFALJBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-11-10-12(15)7-8-13(11)20(18,19)17-14-6-4-2-3-5-9-16-14/h7-8,10H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide?
4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 2331318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).