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

C23H32N2O3S — CID 71042180

IUPACN-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CNC)CC2
InChIInChI=1S/C23H32N2O3S/c1-3-29(26,27)25-13-14-28-21-12-11-19-9-10-20(17-24-2)22(23(19)16-21)15-18-7-5-4-6-8-18/h4-8,11-12,16,20,22,24-25H,3,9-10,13-15,17H2,1-2H3/t20-,22+/m0/s1
InChIKeyHJZVDLKHDCDMCS-RBBKRZOGSA-N
MW416.59 g/mol
LogP3.11
Rot. Bonds10

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

N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide (PubChem CID 71042180) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
PubChem CID71042180
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CNC)CC2
InChIInChI=1S/C23H32N2O3S/c1-3-29(26,27)25-13-14-28-21-12-11-19-9-10-20(17-24-2)22(23(19)16-21)15-18-7-5-4-6-8-18/h4-8,11-12,16,20,22,24-25H,3,9-10,13-15,17H2,1-2H3/t20-,22+/m0/s1
InChIKeyHJZVDLKHDCDMCS-RBBKRZOGSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.11
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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Related Compounds

2-[4-[4-[3-(2-aminoethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2-methylpropanamide
CID 9936194
N-hydroxy-2-methyl-2-{4-[2-methyl-3''-(2-methylamino-ethoxy)-biphenyl-4-yl]-piperidine-1-sulfonyl}-propionamide
CID 9936681
N-{2-[3-(3-Benzyl-azetidin-3-yl)-phenoxy]-ethyl}-C-cyclopropyl-methane sulfonamide
CID 66746666
N,N'-bis[2-(4-propoxynaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
CID 44531909
N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 145950133
N-[2-[[(7S,8R)-8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 145957869
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 56836103
N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 57467258
N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57467260
N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57467263
1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
CID 57467265
N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]cyclobutanesulfonamide
CID 57467270

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]ethanesulfonamide?
The IUPAC name of N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide (CID 71042180) is N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CNC)CC2.
What is the InChIKey of N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The InChIKey is HJZVDLKHDCDMCS-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-3-29(26,27)25-13-14-28-21-12-11-19-9-10-20(17-24-2)22(23(19)16-21)15-18-7-5-4-6-8-18/h4-8,11-12,16,20,22,24-25H,3,9-10,13-15,17H2,1-2H3/t20-,22+/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]ethanesulfonamide?
N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 3.11, 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)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide is sourced from PubChem (CID 71042180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).