3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane

C17H21NO2S — CID 139027234

IUPAC3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1cccc(S(=O)(=O)N2C3CCC2CC(=C2CC2)C3)c1
InChIInChI=1S/C17H21NO2S/c1-12-3-2-4-17(9-12)21(19,20)18-15-7-8-16(18)11-14(10-15)13-5-6-13/h2-4,9,15-16H,5-8,10-11H2,1H3
InChIKeyMSGIOMXMUKCSCD-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.40
Rot. Bonds2

About 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane

3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 139027234) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID139027234
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1cccc(S(=O)(=O)N2C3CCC2CC(=C2CC2)C3)c1
InChIInChI=1S/C17H21NO2S/c1-12-3-2-4-17(9-12)21(19,20)18-15-7-8-16(18)11-14(10-15)13-5-6-13/h2-4,9,15-16H,5-8,10-11H2,1H3
InChIKeyMSGIOMXMUKCSCD-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.40
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

4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
9-cyclopropyl-1-(3-methylphenyl)sulfonyl-1,9-diazaspiro[4.5]decan-10-one
CID 163314849
5-[(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methoxybenzamide
CID 138988318
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
8-(3-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186224
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 139027234) is 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane is Cc1cccc(S(=O)(=O)N2C3CCC2CC(=C2CC2)C3)c1.
What is the InChIKey of 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is MSGIOMXMUKCSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-3-2-4-17(9-12)21(19,20)18-15-7-8-16(18)11-14(10-15)13-5-6-13/h2-4,9,15-16H,5-8,10-11H2,1H3.
What are the key properties of 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 303.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylidene-8-(3-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 139027234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).