(1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C16H20N2O6S2 — CID 154821078

IUPAC(1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C16H20N2O6S2/c1-25(20,21)12-3-5-13(6-4-12)26(22,23)18-9-7-16-14(18)11-15(19)17(16)8-2-10-24-16/h3-6,14H,2,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyDKKWTPKMXMCCMT-ZBFHGGJFSA-N
MW400.48 g/mol
LogP0.20
Rot. Bonds3

About (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154821078) has the molecular formula C16H20N2O6S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154821078
Molecular FormulaC16H20N2O6S2
Molecular Weight400.48 g/mol
Exact Mass400.08
IUPAC Name(1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C16H20N2O6S2/c1-25(20,21)12-3-5-13(6-4-12)26(22,23)18-9-7-16-14(18)11-15(19)17(16)8-2-10-24-16/h3-6,14H,2,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyDKKWTPKMXMCCMT-ZBFHGGJFSA-N
XLogP0.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154821078) is (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is CS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1.
What is the InChIKey of (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is DKKWTPKMXMCCMT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H20N2O6S2/c1-25(20,21)12-3-5-13(6-4-12)26(22,23)18-9-7-16-14(18)11-15(19)17(16)8-2-10-24-16/h3-6,14H,2,7-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 400.48 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(4-methylsulfonylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154821078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).