9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene

C19H27NO2S — CID 101421703

IUPAC9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene
SMILESCCCCC1=CCCC12CCCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO2S/c1-3-4-7-17-8-5-13-19(17)14-6-15-20(19)23(21,22)18-11-9-16(2)10-12-18/h8-12H,3-7,13-15H2,1-2H3
InChIKeyLTNLIGITRCIVRS-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.43
Rot. Bonds5

About 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene

9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene (PubChem CID 101421703) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene.

Molecular Properties

Compound Name9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene
PubChem CID101421703
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene
SMILESCCCCC1=CCCC12CCCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO2S/c1-3-4-7-17-8-5-13-19(17)14-6-15-20(19)23(21,22)18-11-9-16(2)10-12-18/h8-12H,3-7,13-15H2,1-2H3
InChIKeyLTNLIGITRCIVRS-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene
CID 25105294
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CID 17377884
2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122396158
1-(4-tert-butylphenyl)sulfonyl-9-propyl-1,9-diazaspiro[4.5]decan-10-one
CID 162625655
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 164687163
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088

Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene?
The IUPAC name of 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene (CID 101421703) is 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene.
What is the SMILES notation for 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene?
The canonical SMILES for 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene is CCCCC1=CCCC12CCCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene?
The InChIKey is LTNLIGITRCIVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-3-4-7-17-8-5-13-19(17)14-6-15-20(19)23(21,22)18-11-9-16(2)10-12-18/h8-12H,3-7,13-15H2,1-2H3.
What are the key properties of 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene?
9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene has a molecular weight of 333.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene is sourced from PubChem (CID 101421703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).