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

C28H35N3O3S — CID 57467281

IUPACN-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESN#Cc1cccc(CC2c3cc(OCCNS(=O)(=O)CC4CC4)ccc3CCC2N2CCCC2)c1
InChIInChI=1S/C28H35N3O3S/c29-19-23-5-3-4-22(16-23)17-27-26-18-25(34-15-12-30-35(32,33)20-21-6-7-21)10-8-24(26)9-11-28(27)31-13-1-2-14-31/h3-5,8,10,16,18,21,27-28,30H,1-2,6-7,9,11-15,17,20H2
InChIKeyYYLWXTOCTQISTQ-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.00
Rot. Bonds10

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

N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57467281) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID57467281
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC NameN-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESN#Cc1cccc(CC2c3cc(OCCNS(=O)(=O)CC4CC4)ccc3CCC2N2CCCC2)c1
InChIInChI=1S/C28H35N3O3S/c29-19-23-5-3-4-22(16-23)17-27-26-18-25(34-15-12-30-35(32,33)20-21-6-7-21)10-8-24(26)9-11-28(27)31-13-1-2-14-31/h3-5,8,10,16,18,21,27-28,30H,1-2,6-7,9,11-15,17,20H2
InChIKeyYYLWXTOCTQISTQ-UHFFFAOYSA-N
XLogP4.00
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57467281) is N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is N#Cc1cccc(CC2c3cc(OCCNS(=O)(=O)CC4CC4)ccc3CCC2N2CCCC2)c1.
What is the InChIKey of N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is YYLWXTOCTQISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c29-19-23-5-3-4-22(16-23)17-27-26-18-25(34-15-12-30-35(32,33)20-21-6-7-21)10-8-24(26)9-11-28(27)31-13-1-2-14-31/h3-5,8,10,16,18,21,27-28,30H,1-2,6-7,9,11-15,17,20H2.
What are the key properties of N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 493.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-[(3-cyanophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57467281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).