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

C27H32FN3O3S — CID 46870726

IUPACN-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1
InChIInChI=1S/C27H32FN3O3S/c1-30-14-10-24(19-30)35(32,33)29-11-15-34-23-8-6-21-7-9-27(31-12-3-13-31)26(25(21)18-23)17-20-4-2-5-22(28)16-20/h2,4-6,8,10,14,16,18-19,26-27,29H,3,7,9,11-13,15,17H2,1H3
InChIKeyMOVXJSMSAWCURW-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.87
Rot. Bonds9

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

N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (PubChem CID 46870726) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
PubChem CID46870726
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1
InChIInChI=1S/C27H32FN3O3S/c1-30-14-10-24(19-30)35(32,33)29-11-15-34-23-8-6-21-7-9-27(31-12-3-13-31)26(25(21)18-23)17-20-4-2-5-22(28)16-20/h2,4-6,8,10,14,16,18-19,26-27,29H,3,7,9,11-13,15,17H2,1H3
InChIKeyMOVXJSMSAWCURW-UHFFFAOYSA-N
XLogP3.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (CID 46870726) is N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1.
What is the InChIKey of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
The InChIKey is MOVXJSMSAWCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-30-14-10-24(19-30)35(32,33)29-11-15-34-23-8-6-21-7-9-27(31-12-3-13-31)26(25(21)18-23)17-20-4-2-5-22(28)16-20/h2,4-6,8,10,14,16,18-19,26-27,29H,3,7,9,11-13,15,17H2,1H3.
What are the key properties of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?
N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide has a molecular weight of 497.64 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 46870726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).