1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide

C27H35FN2O3S — CID 57467265

IUPAC1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N1CCCC1)CC2
InChIInChI=1S/C27H35FN2O3S/c28-23-5-3-4-21(16-23)17-26-25-18-24(33-15-12-29-34(31,32)19-20-6-7-20)10-8-22(25)9-11-27(26)30-13-1-2-14-30/h3-5,8,10,16,18,20,26-27,29H,1-2,6-7,9,11-15,17,19H2
InChIKeyONVRJXXHWCLXHZ-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.27
Rot. Bonds10

About 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide

1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide (PubChem CID 57467265) has the molecular formula C27H35FN2O3S and a molecular weight of 486.65 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
PubChem CID57467265
Molecular FormulaC27H35FN2O3S
Molecular Weight486.65 g/mol
Exact Mass486.24
IUPAC Name1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N1CCCC1)CC2
InChIInChI=1S/C27H35FN2O3S/c28-23-5-3-4-21(16-23)17-26-25-18-24(33-15-12-29-34(31,32)19-20-6-7-20)10-8-22(25)9-11-27(26)30-13-1-2-14-30/h3-5,8,10,16,18,20,26-27,29H,1-2,6-7,9,11-15,17,19H2
InChIKeyONVRJXXHWCLXHZ-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide (CID 57467265) is 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N1CCCC1)CC2.
What is the InChIKey of 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
The InChIKey is ONVRJXXHWCLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3S/c28-23-5-3-4-21(16-23)17-26-25-18-24(33-15-12-29-34(31,32)19-20-6-7-20)10-8-22(25)9-11-27(26)30-13-1-2-14-30/h3-5,8,10,16,18,20,26-27,29H,1-2,6-7,9,11-15,17,19H2.
What are the key properties of 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide?
1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 486.65 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 57467265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).