N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C24H32N2O3S — CID 71042182

IUPACN-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESNC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H32N2O3S/c25-16-21-9-8-20-10-11-22(29-13-12-26-30(27,28)17-19-6-7-19)15-24(20)23(21)14-18-4-2-1-3-5-18/h1-5,10-11,15,19,21,23,26H,6-9,12-14,16-17,25H2/t21-,23+/m0/s1
InChIKeyXOSZPCVIQXEILU-JTHBVZDNSA-N
MW428.60 g/mol
LogP3.24
Rot. Bonds10

About N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 71042182) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID71042182
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC NameN-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESNC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H32N2O3S/c25-16-21-9-8-20-10-11-22(29-13-12-26-30(27,28)17-19-6-7-19)15-24(20)23(21)14-18-4-2-1-3-5-18/h1-5,10-11,15,19,21,23,26H,6-9,12-14,16-17,25H2/t21-,23+/m0/s1
InChIKeyXOSZPCVIQXEILU-JTHBVZDNSA-N
XLogP3.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 71042182) is N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is NC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is XOSZPCVIQXEILU-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H32N2O3S/c25-16-21-9-8-20-10-11-22(29-13-12-26-30(27,28)17-19-6-7-19)15-24(20)23(21)14-18-4-2-1-3-5-18/h1-5,10-11,15,19,21,23,26H,6-9,12-14,16-17,25H2/t21-,23+/m0/s1.
What are the key properties of N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 428.60 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 71042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).