N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide

C20H28N2O3S — CID 166926279

IUPACN-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)NCCC2)C1CC2CCC1CC2
InChIInChI=1S/C20H28N2O3S/c1-13(18-11-14-4-6-16(18)7-5-14)22-26(24,25)17-9-8-15-3-2-10-21-20(23)19(15)12-17/h8-9,12-14,16,18,22H,2-7,10-11H2,1H3,(H,21,23)
InChIKeyOUENFOMLAZIAQE-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.86
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide

N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide (PubChem CID 166926279) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
PubChem CID166926279
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)NCCC2)C1CC2CCC1CC2
InChIInChI=1S/C20H28N2O3S/c1-13(18-11-14-4-6-16(18)7-5-14)22-26(24,25)17-9-8-15-3-2-10-21-20(23)19(15)12-17/h8-9,12-14,16,18,22H,2-7,10-11H2,1H3,(H,21,23)
InChIKeyOUENFOMLAZIAQE-UHFFFAOYSA-N
XLogP2.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide (CID 166926279) is N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide is CC(NS(=O)(=O)c1ccc2c(c1)C(=O)NCCC2)C1CC2CCC1CC2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide?
The InChIKey is OUENFOMLAZIAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-13(18-11-14-4-6-16(18)7-5-14)22-26(24,25)17-9-8-15-3-2-10-21-20(23)19(15)12-17/h8-9,12-14,16,18,22H,2-7,10-11H2,1H3,(H,21,23).
What are the key properties of N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide?
N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide has a molecular weight of 376.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide is sourced from PubChem (CID 166926279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).