4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile

C20H21N3O5S2 — CID 53165002

IUPAC4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
SMILESCc1cccc(S(=O)(=O)N2CC3CN(S(=O)(=O)c4ccc(C#N)cc4)CC(C2)O3)c1
InChIInChI=1S/C20H21N3O5S2/c1-15-3-2-4-20(9-15)30(26,27)23-13-17-11-22(12-18(14-23)28-17)29(24,25)19-7-5-16(10-21)6-8-19/h2-9,17-18H,11-14H2,1H3
InChIKeyOMKLNKZMBNARDF-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.33
Rot. Bonds4

About 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile

4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile (PubChem CID 53165002) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
PubChem CID53165002
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
SMILESCc1cccc(S(=O)(=O)N2CC3CN(S(=O)(=O)c4ccc(C#N)cc4)CC(C2)O3)c1
InChIInChI=1S/C20H21N3O5S2/c1-15-3-2-4-20(9-15)30(26,27)23-13-17-11-22(12-18(14-23)28-17)29(24,25)19-7-5-16(10-21)6-8-19/h2-9,17-18H,11-14H2,1H3
InChIKeyOMKLNKZMBNARDF-UHFFFAOYSA-N
XLogP1.33
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile with MolForge

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Related Compounds

(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 91634111
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103576455
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 53164909

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile (CID 53165002) is 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile is Cc1cccc(S(=O)(=O)N2CC3CN(S(=O)(=O)c4ccc(C#N)cc4)CC(C2)O3)c1.
What is the InChIKey of 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile?
The InChIKey is OMKLNKZMBNARDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-15-3-2-4-20(9-15)30(26,27)23-13-17-11-22(12-18(14-23)28-17)29(24,25)19-7-5-16(10-21)6-8-19/h2-9,17-18H,11-14H2,1H3.
What are the key properties of 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile?
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile has a molecular weight of 447.54 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 53165002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).