[(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate

C20H27NO4S — CID 102215259

IUPAC[(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate
SMILESCc1ccc(S(=O)(=O)N2CCCC23CCCC3/C=C/C(C)OC=O)cc1
InChIInChI=1S/C20H27NO4S/c1-16-6-10-19(11-7-16)26(23,24)21-14-4-13-20(21)12-3-5-18(20)9-8-17(2)25-15-22/h6-11,15,17-18H,3-5,12-14H2,1-2H3/b9-8+
InChIKeyCHBNKHPQLICHJP-CMDGGOBGSA-N
MW377.51 g/mol
LogP3.44
Rot. Bonds6

About [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate

[(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate (PubChem CID 102215259) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate.

Molecular Properties

Compound Name[(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate
PubChem CID102215259
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name[(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate
SMILESCc1ccc(S(=O)(=O)N2CCCC23CCCC3/C=C/C(C)OC=O)cc1
InChIInChI=1S/C20H27NO4S/c1-16-6-10-19(11-7-16)26(23,24)21-14-4-13-20(21)12-3-5-18(20)9-8-17(2)25-15-22/h6-11,15,17-18H,3-5,12-14H2,1-2H3/b9-8+
InChIKeyCHBNKHPQLICHJP-CMDGGOBGSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate?
The IUPAC name of [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate (CID 102215259) is [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate.
What is the SMILES notation for [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate?
The canonical SMILES for [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate is Cc1ccc(S(=O)(=O)N2CCCC23CCCC3/C=C/C(C)OC=O)cc1.
What is the InChIKey of [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate?
The InChIKey is CHBNKHPQLICHJP-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-16-6-10-19(11-7-16)26(23,24)21-14-4-13-20(21)12-3-5-18(20)9-8-17(2)25-15-22/h6-11,15,17-18H,3-5,12-14H2,1-2H3/b9-8+.
What are the key properties of [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate?
[(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate has a molecular weight of 377.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate is sourced from PubChem (CID 102215259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).