3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride

C11H14ClN3O2S — CID 119993572

IUPAC3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C11H13N3O2S.ClH/c12-7-9-2-1-3-11(6-9)17(15,16)14-5-4-10(13)8-14;/h1-3,6,10H,4-5,8,13H2;1H/t10-;/m0./s1
InChIKeyATBFOGYHJXWJJY-PPHPATTJSA-N
MW287.77 g/mol
LogP0.70
Rot. Bonds2

About 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride

3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 119993572) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID119993572
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C11H13N3O2S.ClH/c12-7-9-2-1-3-11(6-9)17(15,16)14-5-4-10(13)8-14;/h1-3,6,10H,4-5,8,13H2;1H/t10-;/m0./s1
InChIKeyATBFOGYHJXWJJY-PPHPATTJSA-N
XLogP0.70
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971605
(3S)-1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993468
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 94340343
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 119993572) is 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride is Cl.N#Cc1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1.
What is the InChIKey of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is ATBFOGYHJXWJJY-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13N3O2S.ClH/c12-7-9-2-1-3-11(6-9)17(15,16)14-5-4-10(13)8-14;/h1-3,6,10H,4-5,8,13H2;1H/t10-;/m0./s1.
What are the key properties of 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 287.77 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119993572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).