N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C27H35FN2O3S — CID 57467263

IUPACN-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCC(F)C1)CC2
InChIInChI=1S/C27H35FN2O3S/c28-23-12-14-30(18-23)27-11-9-22-8-10-24(33-15-13-29-34(31,32)19-21-6-7-21)17-25(22)26(27)16-20-4-2-1-3-5-20/h1-5,8,10,17,21,23,26-27,29H,6-7,9,11-16,18-19H2
InChIKeyUJUTYNBZZPDRAB-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.08
Rot. Bonds10

About N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57467263) has the molecular formula C27H35FN2O3S and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID57467263
Molecular FormulaC27H35FN2O3S
Molecular Weight486.65 g/mol
Exact Mass486.24
IUPAC NameN-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCC(F)C1)CC2
InChIInChI=1S/C27H35FN2O3S/c28-23-12-14-30(18-23)27-11-9-22-8-10-24(33-15-13-29-34(31,32)19-21-6-7-21)17-25(22)26(27)16-20-4-2-1-3-5-20/h1-5,8,10,17,21,23,26-27,29H,6-7,9,11-16,18-19H2
InChIKeyUJUTYNBZZPDRAB-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.08
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-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57467263) is N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCC(F)C1)CC2.
What is the InChIKey of N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is UJUTYNBZZPDRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3S/c28-23-12-14-30(18-23)27-11-9-22-8-10-24(33-15-13-29-34(31,32)19-21-6-7-21)17-25(22)26(27)16-20-4-2-1-3-5-20/h1-5,8,10,17,21,23,26-27,29H,6-7,9,11-16,18-19H2.
What are the key properties of N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 486.65 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-benzyl-7-(3-fluoropyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57467263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).