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

C23H28ClFN2O3S — CID 57467275

IUPACN-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESNC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C23H28ClFN2O3S/c24-18-9-16(10-19(25)12-18)11-22-21-13-20(5-3-17(21)4-6-23(22)26)30-8-7-27-31(28,29)14-15-1-2-15/h3,5,9-10,12-13,15,22-23,27H,1-2,4,6-8,11,14,26H2
InChIKeySOOSENKMEUSKKZ-UHFFFAOYSA-N
MW467.01 g/mol
LogP3.79
Rot. Bonds9

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

N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57467275) has the molecular formula C23H28ClFN2O3S and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID57467275
Molecular FormulaC23H28ClFN2O3S
Molecular Weight467.01 g/mol
Exact Mass466.15
IUPAC NameN-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESNC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C23H28ClFN2O3S/c24-18-9-16(10-19(25)12-18)11-22-21-13-20(5-3-17(21)4-6-23(22)26)30-8-7-27-31(28,29)14-15-1-2-15/h3,5,9-10,12-13,15,22-23,27H,1-2,4,6-8,11,14,26H2
InChIKeySOOSENKMEUSKKZ-UHFFFAOYSA-N
XLogP3.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57467275) is N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is SOOSENKMEUSKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O3S/c24-18-9-16(10-19(25)12-18)11-22-21-13-20(5-3-17(21)4-6-23(22)26)30-8-7-27-31(28,29)14-15-1-2-15/h3,5,9-10,12-13,15,22-23,27H,1-2,4,6-8,11,14,26H2.
What are the key properties of N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 467.01 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-amino-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57467275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).