N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

C26H32N4O3S — CID 68513937

IUPACN-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1
InChIInChI=1S/C26H32N4O3S/c1-29-18-26(27-19-29)34(31,32)28-12-15-33-22-10-8-21-9-11-25(30-13-5-14-30)24(23(21)17-22)16-20-6-3-2-4-7-20/h2-4,6-8,10,17-19,24-25,28H,5,9,11-16H2,1H3/t24-,25+/m1/s1
InChIKeyBIPXSEJLJGIGOE-RPBOFIJWSA-N
MW480.63 g/mol
LogP3.12
Rot. Bonds9

About N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 68513937) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID68513937
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1
InChIInChI=1S/C26H32N4O3S/c1-29-18-26(27-19-29)34(31,32)28-12-15-33-22-10-8-21-9-11-25(30-13-5-14-30)24(23(21)17-22)16-20-6-3-2-4-7-20/h2-4,6-8,10,17-19,24-25,28H,5,9,11-16H2,1H3/t24-,25+/m1/s1
InChIKeyBIPXSEJLJGIGOE-RPBOFIJWSA-N
XLogP3.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 68513937) is N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1.
What is the InChIKey of N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is BIPXSEJLJGIGOE-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-29-18-26(27-19-29)34(31,32)28-12-15-33-22-10-8-21-9-11-25(30-13-5-14-30)24(23(21)17-22)16-20-6-3-2-4-7-20/h2-4,6-8,10,17-19,24-25,28H,5,9,11-16H2,1H3/t24-,25+/m1/s1.
What are the key properties of N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 480.63 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 68513937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).