N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide

C24H33N3O2S — CID 59537582

IUPACN-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide
SMILESNC(c1ccccc1)C(NS(=O)(=O)CC1CCCN2CCCCC12)c1ccccc1
InChIInChI=1S/C24H33N3O2S/c25-23(19-10-3-1-4-11-19)24(20-12-5-2-6-13-20)26-30(28,29)18-21-14-9-17-27-16-8-7-15-22(21)27/h1-6,10-13,21-24,26H,7-9,14-18,25H2
InChIKeyHTMDWPURYCEKMV-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.61
Rot. Bonds7

About N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide

N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide (PubChem CID 59537582) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide
PubChem CID59537582
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC NameN-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide
SMILESNC(c1ccccc1)C(NS(=O)(=O)CC1CCCN2CCCCC12)c1ccccc1
InChIInChI=1S/C24H33N3O2S/c25-23(19-10-3-1-4-11-19)24(20-12-5-2-6-13-20)26-30(28,29)18-21-14-9-17-27-16-8-7-15-22(21)27/h1-6,10-13,21-24,26H,7-9,14-18,25H2
InChIKeyHTMDWPURYCEKMV-UHFFFAOYSA-N
XLogP3.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide?
The IUPAC name of N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide (CID 59537582) is N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide.
What is the SMILES notation for N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide?
The canonical SMILES for N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide is NC(c1ccccc1)C(NS(=O)(=O)CC1CCCN2CCCCC12)c1ccccc1.
What is the InChIKey of N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide?
The InChIKey is HTMDWPURYCEKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c25-23(19-10-3-1-4-11-19)24(20-12-5-2-6-13-20)26-30(28,29)18-21-14-9-17-27-16-8-7-15-22(21)27/h1-6,10-13,21-24,26H,7-9,14-18,25H2.
What are the key properties of N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide?
N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide has a molecular weight of 427.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1,2-diphenylethyl)-1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)methanesulfonamide is sourced from PubChem (CID 59537582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).