3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene

C17H21BrINO2S — CID 46915556

IUPAC3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene
SMILESCc1ccc(S(=O)(=O)N2CC(Br)=C(I)C23CCC(C)CC3)cc1
InChIInChI=1S/C17H21BrINO2S/c1-12-3-5-14(6-4-12)23(21,22)20-11-15(18)16(19)17(20)9-7-13(2)8-10-17/h3-6,13H,7-11H2,1-2H3
InChIKeyHIWMVTKDXVOAJX-UHFFFAOYSA-N
MW510.24 g/mol
LogP4.99
Rot. Bonds2

About 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene

3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene (PubChem CID 46915556) has the molecular formula C17H21BrINO2S and a molecular weight of 510.24 g/mol. Its IUPAC name is 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene
PubChem CID46915556
Molecular FormulaC17H21BrINO2S
Molecular Weight510.24 g/mol
Exact Mass508.95
IUPAC Name3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene
SMILESCc1ccc(S(=O)(=O)N2CC(Br)=C(I)C23CCC(C)CC3)cc1
InChIInChI=1S/C17H21BrINO2S/c1-12-3-5-14(6-4-12)23(21,22)20-11-15(18)16(19)17(20)9-7-13(2)8-10-17/h3-6,13H,7-11H2,1-2H3
InChIKeyHIWMVTKDXVOAJX-UHFFFAOYSA-N
XLogP4.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.24
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 139091569
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
(2E)-2-[3-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-4-ylidene]acetonitrile
CID 71697708
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine
CID 178076035
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene (CID 46915556) is 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene is Cc1ccc(S(=O)(=O)N2CC(Br)=C(I)C23CCC(C)CC3)cc1.
What is the InChIKey of 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene?
The InChIKey is HIWMVTKDXVOAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrINO2S/c1-12-3-5-14(6-4-12)23(21,22)20-11-15(18)16(19)17(20)9-7-13(2)8-10-17/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene?
3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene has a molecular weight of 510.24 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-8-methyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 46915556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).