3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride

C12H16ClN3O2S — CID 119972184

IUPAC3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(S(=O)(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C12H15N3O2S.ClH/c13-7-10-2-1-3-12(6-10)18(16,17)15-5-4-11(8-14)9-15;/h1-3,6,11H,4-5,8-9,14H2;1H
InChIKeyULODMDCRAQTKSM-UHFFFAOYSA-N
MW301.80 g/mol
LogP0.95
Rot. Bonds3

About 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride

3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 119972184) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID119972184
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(S(=O)(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C12H15N3O2S.ClH/c13-7-10-2-1-3-12(6-10)18(16,17)15-5-4-11(8-14)9-15;/h1-3,6,11H,4-5,8-9,14H2;1H
InChIKeyULODMDCRAQTKSM-UHFFFAOYSA-N
XLogP0.95
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 119972184) is 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride is Cl.N#Cc1cccc(S(=O)(=O)N2CCC(CN)C2)c1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is ULODMDCRAQTKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S.ClH/c13-7-10-2-1-3-12(6-10)18(16,17)15-5-4-11(8-14)9-15;/h1-3,6,11H,4-5,8-9,14H2;1H.
What are the key properties of 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride?
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119972184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).