[(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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Related Compounds

[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate
CID 102215260
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
CID 135009638
(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane
CID 134955131
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122396158
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde
CID 127053517
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde
CID 139050113
(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene
CID 155935594
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157

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).