(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane

C14H15I2NO3S — CID 22214551

IUPAC(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane
SMILESO=S(=O)(c1ccccc1)N1[C@H]2C[C@@H]3O[C@@H](C[C@H]1[C@@H]3I)[C@H]2I
InChIInChI=1S/C14H15I2NO3S/c15-13-9-6-11-14(16)10(7-12(13)20-11)17(9)21(18,19)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyQSEWEHPACNWDGD-LHEWDLALSA-N
MW531.15 g/mol
LogP2.60
Rot. Bonds2

About (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane

(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane (PubChem CID 22214551) has the molecular formula C14H15I2NO3S and a molecular weight of 531.15 g/mol. Its IUPAC name is (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane
PubChem CID22214551
Molecular FormulaC14H15I2NO3S
Molecular Weight531.15 g/mol
Exact Mass530.89
IUPAC Name(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane
SMILESO=S(=O)(c1ccccc1)N1[C@H]2C[C@@H]3O[C@@H](C[C@H]1[C@@H]3I)[C@H]2I
InChIInChI=1S/C14H15I2NO3S/c15-13-9-6-11-14(16)10(7-12(13)20-11)17(9)21(18,19)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyQSEWEHPACNWDGD-LHEWDLALSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.15
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane with MolForge

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Related Compounds

[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate
CID 633847
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
(1aS,2aS,6aS,7aS)-1-(benzenesulfonyl)-2a,6a-dibromo-1a,2,3,4,5,6,7,7a-octahydronaphtho[2,3-b]azirine
CID 98172716
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
CID 124920852
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol
CID 11056089
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane (CID 22214551) is (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane is O=S(=O)(c1ccccc1)N1[C@H]2C[C@@H]3O[C@@H](C[C@H]1[C@@H]3I)[C@H]2I.
What is the InChIKey of (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane?
The InChIKey is QSEWEHPACNWDGD-LHEWDLALSA-N. The full InChI is InChI=1S/C14H15I2NO3S/c15-13-9-6-11-14(16)10(7-12(13)20-11)17(9)21(18,19)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane?
(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane has a molecular weight of 531.15 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 22214551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).