(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

C19H18ClFN2O4S — CID 53164952

IUPAC(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C19H18ClFN2O4S/c20-18-7-2-1-6-17(18)19(24)22-9-14-11-23(12-15(10-22)27-14)28(25,26)16-5-3-4-13(21)8-16/h1-8,14-15H,9-12H2
InChIKeyMBSJULBGGBFOBO-UHFFFAOYSA-N
MW424.88 g/mol
LogP2.39
Rot. Bonds3

About (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone (PubChem CID 53164952) has the molecular formula C19H18ClFN2O4S and a molecular weight of 424.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
PubChem CID53164952
Molecular FormulaC19H18ClFN2O4S
Molecular Weight424.88 g/mol
Exact Mass424.07
IUPAC Name(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C19H18ClFN2O4S/c20-18-7-2-1-6-17(18)19(24)22-9-14-11-23(12-15(10-22)27-14)28(25,26)16-5-3-4-13(21)8-16/h1-8,14-15H,9-12H2
InChIKeyMBSJULBGGBFOBO-UHFFFAOYSA-N
XLogP2.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164983
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164986
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24981880
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131649540

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone (CID 53164952) is (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone is O=C(c1ccccc1Cl)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2.
What is the InChIKey of (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The InChIKey is MBSJULBGGBFOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S/c20-18-7-2-1-6-17(18)19(24)22-9-14-11-23(12-15(10-22)27-14)28(25,26)16-5-3-4-13(21)8-16/h1-8,14-15H,9-12H2.
What are the key properties of (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone has a molecular weight of 424.88 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone is sourced from PubChem (CID 53164952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).