N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide

C25H34N2O3S — CID 71041880

IUPACN-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN1CCC1)CC2
InChIInChI=1S/C25H34N2O3S/c1-2-31(28,29)26-13-16-30-23-12-11-21-9-10-22(19-27-14-6-15-27)24(25(21)18-23)17-20-7-4-3-5-8-20/h3-5,7-8,11-12,18,22,24,26H,2,6,9-10,13-17,19H2,1H3/t22-,24+/m0/s1
InChIKeyHKTNSWWQRIDKOT-LADGPHEKSA-N
MW442.63 g/mol
LogP3.60
Rot. Bonds10

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

N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide (PubChem CID 71041880) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
PubChem CID71041880
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN1CCC1)CC2
InChIInChI=1S/C25H34N2O3S/c1-2-31(28,29)26-13-16-30-23-12-11-21-9-10-22(19-27-14-6-15-27)24(25(21)18-23)17-20-7-4-3-5-8-20/h3-5,7-8,11-12,18,22,24,26H,2,6,9-10,13-17,19H2,1H3/t22-,24+/m0/s1
InChIKeyHKTNSWWQRIDKOT-LADGPHEKSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide (CID 71041880) is N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN1CCC1)CC2.
What is the InChIKey of N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
The InChIKey is HKTNSWWQRIDKOT-LADGPHEKSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-2-31(28,29)26-13-16-30-23-12-11-21-9-10-22(19-27-14-6-15-27)24(25(21)18-23)17-20-7-4-3-5-8-20/h3-5,7-8,11-12,18,22,24,26H,2,6,9-10,13-17,19H2,1H3/t22-,24+/m0/s1.
What are the key properties of N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide?
N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide has a molecular weight of 442.63 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide is sourced from PubChem (CID 71041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).