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

C26H32ClFN2O3S — CID 59547732

IUPACN-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cc(F)cc(Cl)c1)C(N1CCC1)CC2
InChIInChI=1S/C26H32ClFN2O3S/c27-21-12-19(13-22(28)15-21)14-25-24-16-23(33-11-8-29-34(31,32)17-18-2-3-18)6-4-20(24)5-7-26(25)30-9-1-10-30/h4,6,12-13,15-16,18,25-26,29H,1-3,5,7-11,14,17H2
InChIKeySVOUHXXINQCUHA-UHFFFAOYSA-N
MW507.07 g/mol
LogP4.53
Rot. Bonds10

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

N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 59547732) has the molecular formula C26H32ClFN2O3S and a molecular weight of 507.07 g/mol. Its IUPAC name is N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID59547732
Molecular FormulaC26H32ClFN2O3S
Molecular Weight507.07 g/mol
Exact Mass506.18
IUPAC NameN-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cc(F)cc(Cl)c1)C(N1CCC1)CC2
InChIInChI=1S/C26H32ClFN2O3S/c27-21-12-19(13-22(28)15-21)14-25-24-16-23(33-11-8-29-34(31,32)17-18-2-3-18)6-4-20(24)5-7-26(25)30-9-1-10-30/h4,6,12-13,15-16,18,25-26,29H,1-3,5,7-11,14,17H2
InChIKeySVOUHXXINQCUHA-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.07
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 59547732) is N-[2-[[7-(azetidin-1-yl)-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-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cc(F)cc(Cl)c1)C(N1CCC1)CC2.
What is the InChIKey of N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is SVOUHXXINQCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O3S/c27-21-12-19(13-22(28)15-21)14-25-24-16-23(33-11-8-29-34(31,32)17-18-2-3-18)6-4-20(24)5-7-26(25)30-9-1-10-30/h4,6,12-13,15-16,18,25-26,29H,1-3,5,7-11,14,17H2.
What are the key properties of N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 507.07 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(azetidin-1-yl)-8-[(3-chloro-5-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 59547732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).