(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C21H24N2O4S — CID 155919211

IUPAC(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccccc1CS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H24N2O4S/c24-21-18-11-23(12-19(22-21)14-27-13-18)10-16-6-4-5-7-17(16)15-28(25,26)20-8-2-1-3-9-20/h1-9,18-19H,10-15H2,(H,22,24)/t18-,19+/m1/s1
InChIKeyZKWDUKJCUCQOGI-MOPGFXCFSA-N
MW400.50 g/mol
LogP1.61
Rot. Bonds5

About (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155919211) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155919211
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccccc1CS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H24N2O4S/c24-21-18-11-23(12-19(22-21)14-27-13-18)10-16-6-4-5-7-17(16)15-28(25,26)20-8-2-1-3-9-20/h1-9,18-19H,10-15H2,(H,22,24)/t18-,19+/m1/s1
InChIKeyZKWDUKJCUCQOGI-MOPGFXCFSA-N
XLogP1.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135099797
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919057
(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135105029
4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2,2-diphenylbutanenitrile
CID 155916192
1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine
CID 70751607
[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol
CID 162638417
formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155972462
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
(1S,5R)-7-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135097469
(1S,5R)-7-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916419

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155919211) is (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1ccccc1CS(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is ZKWDUKJCUCQOGI-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-21-18-11-23(12-19(22-21)14-27-13-18)10-16-6-4-5-7-17(16)15-28(25,26)20-8-2-1-3-9-20/h1-9,18-19H,10-15H2,(H,22,24)/t18-,19+/m1/s1.
What are the key properties of (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 400.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155919211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).