(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C13H14N3O3S+ — CID 102293883

IUPAC(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESCS(=O)(=O)n1c[n+]2c(n1)CO[C@H]1Cc3ccccc3[C@H]12
InChIInChI=1S/C13H14N3O3S/c1-20(17,18)16-8-15-12(14-16)7-19-11-6-9-4-2-3-5-10(9)13(11)15/h2-5,8,11,13H,6-7H2,1H3/q+1/t11-,13+/m0/s1
InChIKeyCYBYKTJQHDVOBP-WCQYABFASA-N
MW292.34 g/mol
LogP0.02
Rot. Bonds1

About (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 102293883) has the molecular formula C13H14N3O3S+ and a molecular weight of 292.34 g/mol. Its IUPAC name is (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

Compound Name(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID102293883
Molecular FormulaC13H14N3O3S+
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESCS(=O)(=O)n1c[n+]2c(n1)CO[C@H]1Cc3ccccc3[C@H]12
InChIInChI=1S/C13H14N3O3S/c1-20(17,18)16-8-15-12(14-16)7-19-11-6-9-4-2-3-5-10(9)13(11)15/h2-5,8,11,13H,6-7H2,1H3/q+1/t11-,13+/m0/s1
InChIKeyCYBYKTJQHDVOBP-WCQYABFASA-N
XLogP0.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 24759183
(1S,9R)-4-(4-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 91826652
4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 75144904
(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 24759182
(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 164887371
(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11153108
4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 59445850
(9R)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 135085330
(9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 135085156
(1S,9R)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 154707906
(1R,9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11190533
4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride
CID 164887368

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The IUPAC name of (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 102293883) is (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.
What is the SMILES notation for (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The canonical SMILES for (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is CS(=O)(=O)n1c[n+]2c(n1)CO[C@H]1Cc3ccccc3[C@H]12.
What is the InChIKey of (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is CYBYKTJQHDVOBP-WCQYABFASA-N. The full InChI is InChI=1S/C13H14N3O3S/c1-20(17,18)16-8-15-12(14-16)7-19-11-6-9-4-2-3-5-10(9)13(11)15/h2-5,8,11,13H,6-7H2,1H3/q+1/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 292.34 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 102293883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).