(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H18N2O5S — CID 155505590

IUPAC(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCS(=O)(=O)c1ccc(C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C15H18N2O5S/c1-23(20,21)13-4-2-10(3-5-13)15(19)17-6-11-8-22-9-12(7-17)16-14(11)18/h2-5,11-12H,6-9H2,1H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyFHPCWYMMBFCMSQ-NEPJUHHUSA-N
MW338.39 g/mol
LogP-0.32
Rot. Bonds2

About (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155505590) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155505590
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCS(=O)(=O)c1ccc(C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C15H18N2O5S/c1-23(20,21)13-4-2-10(3-5-13)15(19)17-6-11-8-22-9-12(7-17)16-14(11)18/h2-5,11-12H,6-9H2,1H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyFHPCWYMMBFCMSQ-NEPJUHHUSA-N
XLogP-0.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918769
(1S,5R)-7-(quinoxaline-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155497593
(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914093
(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914525
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
(1S,5R)-7-(1H-indole-7-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155507493
N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
CID 133260607
4-fluoro-N-[3-oxo-3-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propyl]benzamide
CID 155919214
(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 136545401
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155505590) is (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CS(=O)(=O)c1ccc(C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.
What is the InChIKey of (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is FHPCWYMMBFCMSQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-23(20,21)13-4-2-10(3-5-13)15(19)17-6-11-8-22-9-12(7-17)16-14(11)18/h2-5,11-12H,6-9H2,1H3,(H,16,18)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 338.39 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155505590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).