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

C22H30N2O3S — CID 71041881

IUPACN-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN)CC2
InChIInChI=1S/C22H30N2O3S/c1-2-28(25,26)24-12-13-27-20-11-10-18-8-9-19(16-23)21(22(18)15-20)14-17-6-4-3-5-7-17/h3-7,10-11,15,19,21,24H,2,8-9,12-14,16,23H2,1H3/t19-,21+/m0/s1
InChIKeyVWXSCKDNLOOIMU-PZJWPPBQSA-N
MW402.56 g/mol
LogP2.85
Rot. Bonds9

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

N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide (PubChem CID 71041881) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
PubChem CID71041881
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN)CC2
InChIInChI=1S/C22H30N2O3S/c1-2-28(25,26)24-12-13-27-20-11-10-18-8-9-19(16-23)21(22(18)15-20)14-17-6-4-3-5-7-17/h3-7,10-11,15,19,21,24H,2,8-9,12-14,16,23H2,1H3/t19-,21+/m0/s1
InChIKeyVWXSCKDNLOOIMU-PZJWPPBQSA-N
XLogP2.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.85
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]ethanesulfonamide?
The IUPAC name of N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide (CID 71041881) is N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN)CC2.
What is the InChIKey of N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The InChIKey is VWXSCKDNLOOIMU-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-2-28(25,26)24-12-13-27-20-11-10-18-8-9-19(16-23)21(22(18)15-20)14-17-6-4-3-5-7-17/h3-7,10-11,15,19,21,24H,2,8-9,12-14,16,23H2,1H3/t19-,21+/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]ethanesulfonamide?
N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 2.85, 9 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]ethanesulfonamide is sourced from PubChem (CID 71041881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).