(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione

C14H16N2O4S — CID 92539490

IUPAC(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)C(=O)NC3=O)cc1
InChIInChI=1S/C14H16N2O4S/c1-9-2-4-12(5-3-9)21(19,20)16-7-10-6-11(8-16)14(18)15-13(10)17/h2-5,10-11H,6-8H2,1H3,(H,15,17,18)/t10-,11+
InChIKeyOSPKWPGDONGBRE-PHIMTYICSA-N
MW308.36 g/mol
LogP0.28
Rot. Bonds2

About (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione

(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 92539490) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
PubChem CID92539490
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)C(=O)NC3=O)cc1
InChIInChI=1S/C14H16N2O4S/c1-9-2-4-12(5-3-9)21(19,20)16-7-10-6-11(8-16)14(18)15-13(10)17/h2-5,10-11H,6-8H2,1H3,(H,15,17,18)/t10-,11+
InChIKeyOSPKWPGDONGBRE-PHIMTYICSA-N
XLogP0.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione (CID 92539490) is (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)C(=O)NC3=O)cc1.
What is the InChIKey of (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is OSPKWPGDONGBRE-PHIMTYICSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-2-4-12(5-3-9)21(19,20)16-7-10-6-11(8-16)14(18)15-13(10)17/h2-5,10-11H,6-8H2,1H3,(H,15,17,18)/t10-,11+.
What are the key properties of (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione?
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 308.36 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 92539490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).