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

C27H36N2O3S — CID 57467260

IUPACN-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCCC1)CC2
InChIInChI=1S/C27H36N2O3S/c30-33(31,20-22-8-9-22)28-14-17-32-24-12-10-23-11-13-27(29-15-4-5-16-29)26(25(23)19-24)18-21-6-2-1-3-7-21/h1-3,6-7,10,12,19,22,26-28H,4-5,8-9,11,13-18,20H2
InChIKeyFJYJEQLNBGCTMQ-UHFFFAOYSA-N
MW468.66 g/mol
LogP4.13
Rot. Bonds10

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

N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57467260) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID57467260
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC NameN-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCCC1)CC2
InChIInChI=1S/C27H36N2O3S/c30-33(31,20-22-8-9-22)28-14-17-32-24-12-10-23-11-13-27(29-15-4-5-16-29)26(25(23)19-24)18-21-6-2-1-3-7-21/h1-3,6-7,10,12,19,22,26-28H,4-5,8-9,11,13-18,20H2
InChIKeyFJYJEQLNBGCTMQ-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.13
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-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57467260) is N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCCC1)CC2.
What is the InChIKey of N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is FJYJEQLNBGCTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c30-33(31,20-22-8-9-22)28-14-17-32-24-12-10-23-11-13-27(29-15-4-5-16-29)26(25(23)19-24)18-21-6-2-1-3-7-21/h1-3,6-7,10,12,19,22,26-28H,4-5,8-9,11,13-18,20H2.
What are the key properties of N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 468.66 g/mol, XLogP of 4.13, 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-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57467260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).