3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile

C12H14BrN3O2S — CID 119959465

IUPAC3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(S(=O)(=O)N2CCCC(N)C2)c1
InChIInChI=1S/C12H14BrN3O2S/c13-10-4-9(7-14)5-12(6-10)19(17,18)16-3-1-2-11(15)8-16/h4-6,11H,1-3,8,15H2
InChIKeyXUOWBBYUOAHWHL-UHFFFAOYSA-N
MW344.23 g/mol
LogP1.43
Rot. Bonds2

About 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile

3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile (PubChem CID 119959465) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile.

Molecular Properties

Compound Name3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile
PubChem CID119959465
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(S(=O)(=O)N2CCCC(N)C2)c1
InChIInChI=1S/C12H14BrN3O2S/c13-10-4-9(7-14)5-12(6-10)19(17,18)16-3-1-2-11(15)8-16/h4-6,11H,1-3,8,15H2
InChIKeyXUOWBBYUOAHWHL-UHFFFAOYSA-N
XLogP1.43
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 75400362
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998766
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120705990
(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
CID 166174792
4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
4-(3-aminopiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 43605483
1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-amine
CID 43605511
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile?
The IUPAC name of 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile (CID 119959465) is 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile.
What is the SMILES notation for 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile?
The canonical SMILES for 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile is N#Cc1cc(Br)cc(S(=O)(=O)N2CCCC(N)C2)c1.
What is the InChIKey of 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile?
The InChIKey is XUOWBBYUOAHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c13-10-4-9(7-14)5-12(6-10)19(17,18)16-3-1-2-11(15)8-16/h4-6,11H,1-3,8,15H2.
What are the key properties of 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile?
3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile has a molecular weight of 344.23 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile is sourced from PubChem (CID 119959465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).