[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate

C21H29NO4S — CID 102215260

IUPAC[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@]23CCCC[C@H]3/C=C/C(C)OC=O)cc1
InChIInChI=1S/C21H29NO4S/c1-17-7-11-20(12-8-17)27(24,25)22-15-5-14-21(22)13-4-3-6-19(21)10-9-18(2)26-16-23/h7-12,16,18-19H,3-6,13-15H2,1-2H3/b10-9+/t18?,19-,21-/m0/s1
InChIKeyHSNBDHHGZCGTAD-ZZENUWJUSA-N
MW391.53 g/mol
LogP3.83
Rot. Bonds6

About [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate

[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate (PubChem CID 102215260) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate.

Molecular Properties

Compound Name[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate
PubChem CID102215260
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@]23CCCC[C@H]3/C=C/C(C)OC=O)cc1
InChIInChI=1S/C21H29NO4S/c1-17-7-11-20(12-8-17)27(24,25)22-15-5-14-21(22)13-4-3-6-19(21)10-9-18(2)26-16-23/h7-12,16,18-19H,3-6,13-15H2,1-2H3/b10-9+/t18?,19-,21-/m0/s1
InChIKeyHSNBDHHGZCGTAD-ZZENUWJUSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.83
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-[1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-yl]but-3-en-2-yl] formate
CID 102215259
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
2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122396158
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane
CID 134955131
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde
CID 127053517
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
(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

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate?
The IUPAC name of [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate (CID 102215260) is [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate.
What is the SMILES notation for [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate?
The canonical SMILES for [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate is Cc1ccc(S(=O)(=O)N2CCC[C@]23CCCC[C@H]3/C=C/C(C)OC=O)cc1.
What is the InChIKey of [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate?
The InChIKey is HSNBDHHGZCGTAD-ZZENUWJUSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-17-7-11-20(12-8-17)27(24,25)22-15-5-14-21(22)13-4-3-6-19(21)10-9-18(2)26-16-23/h7-12,16,18-19H,3-6,13-15H2,1-2H3/b10-9+/t18?,19-,21-/m0/s1.
What are the key properties of [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate?
[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate has a molecular weight of 391.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate is sourced from PubChem (CID 102215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).