11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one

C19H25NO3S — CID 135066757

IUPAC11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)CC2(CCCCC2)C1
InChIInChI=1S/C19H25NO3S/c1-15-6-8-17(9-7-15)24(22,23)20-14-16(2)12-19(13-18(20)21)10-4-3-5-11-19/h6-9H,2-5,10-14H2,1H3
InChIKeyJBULUIAVEDMVNW-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.81
Rot. Bonds2

About 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one

11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one (PubChem CID 135066757) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one.

Molecular Properties

Compound Name11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one
PubChem CID135066757
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)CC2(CCCCC2)C1
InChIInChI=1S/C19H25NO3S/c1-15-6-8-17(9-7-15)24(22,23)20-14-16(2)12-19(13-18(20)21)10-4-3-5-11-19/h6-9H,2-5,10-14H2,1H3
InChIKeyJBULUIAVEDMVNW-UHFFFAOYSA-N
XLogP3.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 670778
Sulfonamide deriv., 7c
CID 3433937
N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
3-{4-[(isobutylamino)sulfonyl]phenyl}-N-(2-phenylethyl)propanamide
CID 1289346
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 3437887
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
2-Phenyl-1-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethanone
CID 1148036
6-(Toluene-4-sulfonylamino)-hexanoic acid phenethyl-amide
CID 3107571
2-(4-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 890706
3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 3853249

Frequently Asked Questions

What is the IUPAC name of 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one?
The IUPAC name of 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one (CID 135066757) is 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one.
What is the SMILES notation for 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one?
The canonical SMILES for 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)CC2(CCCCC2)C1.
What is the InChIKey of 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one?
The InChIKey is JBULUIAVEDMVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-15-6-8-17(9-7-15)24(22,23)20-14-16(2)12-19(13-18(20)21)10-4-3-5-11-19/h6-9H,2-5,10-14H2,1H3.
What are the key properties of 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one?
11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one has a molecular weight of 347.48 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one is sourced from PubChem (CID 135066757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).