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

C26H34N2O3S — CID 119081225

IUPACN-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)C(N1CCC1)CC2
InChIInChI=1S/C26H34N2O3S/c29-32(30,19-21-7-8-21)27-13-16-31-23-11-9-22-10-12-26(28-14-4-15-28)25(24(22)18-23)17-20-5-2-1-3-6-20/h1-3,5-6,9,11,18,21,25-27H,4,7-8,10,12-17,19H2/t25-,26?/m0/s1
InChIKeyXQNZVPNZMRIJKI-PMCHYTPCSA-N
MW454.64 g/mol
LogP3.74
Rot. Bonds10

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

N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 119081225) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID119081225
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC NameN-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)C(N1CCC1)CC2
InChIInChI=1S/C26H34N2O3S/c29-32(30,19-21-7-8-21)27-13-16-31-23-11-9-22-10-12-26(28-14-4-15-28)25(24(22)18-23)17-20-5-2-1-3-6-20/h1-3,5-6,9,11,18,21,25-27H,4,7-8,10,12-17,19H2/t25-,26?/m0/s1
InChIKeyXQNZVPNZMRIJKI-PMCHYTPCSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.74
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-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 119081225) is N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)C(N1CCC1)CC2.
What is the InChIKey of N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is XQNZVPNZMRIJKI-PMCHYTPCSA-N. The full InChI is InChI=1S/C26H34N2O3S/c29-32(30,19-21-7-8-21)27-13-16-31-23-11-9-22-10-12-26(28-14-4-15-28)25(24(22)18-23)17-20-5-2-1-3-6-20/h1-3,5-6,9,11,18,21,25-27H,4,7-8,10,12-17,19H2/t25-,26?/m0/s1.
What are the key properties of N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 454.64 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 119081225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).