(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone

C17H21NO4S — CID 122273299

IUPAC(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CC2CC1CS2(=O)=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C17H21NO4S/c19-16(18-11-15-10-14(18)12-23(15,20)21)17(6-8-22-9-7-17)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeyAXXKWQGDMDKGEM-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.13
Rot. Bonds2

About (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone (PubChem CID 122273299) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone
PubChem CID122273299
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CC2CC1CS2(=O)=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C17H21NO4S/c19-16(18-11-15-10-14(18)12-23(15,20)21)17(6-8-22-9-7-17)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
InChIKeyAXXKWQGDMDKGEM-UHFFFAOYSA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone with MolForge

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Related Compounds

1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(4-phenyloxan-4-yl)methanone
CID 99903712
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone
CID 90590873
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131
(2-methylpiperazin-1-yl)-(4-phenyloxan-4-yl)methanone
CID 82250270
(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149929
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 71927745
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
(2R)-N,N,1-trimethyl-4-(4-phenyloxane-4-carbonyl)piperazine-2-carboxamide
CID 124949534
(4-phenyloxan-4-yl)-[(3R)-3-propan-2-yloxypyrrolidin-1-yl]methanone
CID 138002316
1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 43239493

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone (CID 122273299) is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone is O=C(N1CC2CC1CS2(=O)=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone?
The InChIKey is AXXKWQGDMDKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-16(18-11-15-10-14(18)12-23(15,20)21)17(6-8-22-9-7-17)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2.
What are the key properties of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone?
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone has a molecular weight of 335.43 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 122273299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).