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

C25H34N2O3S — CID 71041884

IUPACN-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCNC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-26-17-22-10-9-21-11-12-23(30-14-13-27-31(28,29)18-20-7-8-20)16-25(21)24(22)15-19-5-3-2-4-6-19/h2-6,11-12,16,20,22,24,26-27H,7-10,13-15,17-18H2,1H3/t22-,24+/m0/s1
InChIKeyWOMMZBUTSGSONX-LADGPHEKSA-N
MW442.63 g/mol
LogP3.50
Rot. Bonds11

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

N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 71041884) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID71041884
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCNC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-26-17-22-10-9-21-11-12-23(30-14-13-27-31(28,29)18-20-7-8-20)16-25(21)24(22)15-19-5-3-2-4-6-19/h2-6,11-12,16,20,22,24,26-27H,7-10,13-15,17-18H2,1H3/t22-,24+/m0/s1
InChIKeyWOMMZBUTSGSONX-LADGPHEKSA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.50
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)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 71041884) is N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is CNC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is WOMMZBUTSGSONX-LADGPHEKSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-26-17-22-10-9-21-11-12-23(30-14-13-27-31(28,29)18-20-7-8-20)16-25(21)24(22)15-19-5-3-2-4-6-19/h2-6,11-12,16,20,22,24,26-27H,7-10,13-15,17-18H2,1H3/t22-,24+/m0/s1.
What are the key properties of N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 442.63 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 71041884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).