5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile

C12H15N3O2S2 — CID 106272768

IUPAC5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C3CCC2CC(N)C3)s1
InChIInChI=1S/C12H15N3O2S2/c13-7-11-3-4-12(18-11)19(16,17)15-9-1-2-10(15)6-8(14)5-9/h3-4,8-10H,1-2,5-6,14H2
InChIKeyYWGROOPUIRYYCO-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.26
Rot. Bonds2

About 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile

5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile (PubChem CID 106272768) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile
PubChem CID106272768
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C3CCC2CC(N)C3)s1
InChIInChI=1S/C12H15N3O2S2/c13-7-11-3-4-12(18-11)19(16,17)15-9-1-2-10(15)6-8(14)5-9/h3-4,8-10H,1-2,5-6,14H2
InChIKeyYWGROOPUIRYYCO-UHFFFAOYSA-N
XLogP1.26
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(5-bromothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61234061
5-(4-ethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166176
5-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166105
5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106266846
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
CID 114166299
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carbonitrile
CID 114166904
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
8-(4-bromophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235921
5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166259
1-(5-cyanothiophen-2-yl)sulfonylpiperidine-3-carbonitrile
CID 114166079
1-(5-cyanothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 114165885
4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61235724

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile (CID 106272768) is 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2C3CCC2CC(N)C3)s1.
What is the InChIKey of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile?
The InChIKey is YWGROOPUIRYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c13-7-11-3-4-12(18-11)19(16,17)15-9-1-2-10(15)6-8(14)5-9/h3-4,8-10H,1-2,5-6,14H2.
What are the key properties of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile?
5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile has a molecular weight of 297.41 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carbonitrile is sourced from PubChem (CID 106272768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).