5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile

C11H12N2O3S2 — CID 114166299

IUPAC5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)s1
InChIInChI=1S/C11H12N2O3S2/c12-5-10-3-4-11(17-10)18(14,15)13-6-8-1-2-9(7-13)16-8/h3-4,8-9H,1-2,6-7H2
InChIKeyHPVSABJRSPMHEV-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.17
Rot. Bonds2

About 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile

5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile (PubChem CID 114166299) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
PubChem CID114166299
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)s1
InChIInChI=1S/C11H12N2O3S2/c12-5-10-3-4-11(17-10)18(14,15)13-6-8-1-2-9(7-13)16-8/h3-4,8-9H,1-2,6-7H2
InChIKeyHPVSABJRSPMHEV-UHFFFAOYSA-N
XLogP1.17
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166105
5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106266846
5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
CID 106265076
5-(4-ethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166176
1-(5-cyanothiophen-2-yl)sulfonylpiperidine-3-carbonitrile
CID 114166079
5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166766
N-[[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]cyclopropanamine
CID 66371890
5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166259
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
N-[[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]propan-2-amine
CID 66371891
5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile
CID 106272768
5-(3-ethyl-4-oxopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106272217

Frequently Asked Questions

What is the IUPAC name of 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile (CID 114166299) is 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)s1.
What is the InChIKey of 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile?
The InChIKey is HPVSABJRSPMHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c12-5-10-3-4-11(17-10)18(14,15)13-6-8-1-2-9(7-13)16-8/h3-4,8-9H,1-2,6-7H2.
What are the key properties of 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile?
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile is sourced from PubChem (CID 114166299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).