4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride

C12H16ClN3O2S — CID 119962403

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C12H15N3O2S.ClH/c1-9-6-10(7-13)2-3-12(9)18(16,17)15-5-4-11(14)8-15;/h2-3,6,11H,4-5,8,14H2,1H3;1H/t11-;/m1./s1
InChIKeyZTSQPZBVSPAWBU-RFVHGSKJSA-N
MW301.80 g/mol
LogP1.01
Rot. Bonds2

About 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride

4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride (PubChem CID 119962403) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
PubChem CID119962403
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C12H15N3O2S.ClH/c1-9-6-10(7-13)2-3-12(9)18(16,17)15-5-4-11(14)8-15;/h2-3,6,11H,4-5,8,14H2,1H3;1H/t11-;/m1./s1
InChIKeyZTSQPZBVSPAWBU-RFVHGSKJSA-N
XLogP1.01
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
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3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103829091
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
CID 103862612
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride (CID 119962403) is 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride is Cc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
The InChIKey is ZTSQPZBVSPAWBU-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15N3O2S.ClH/c1-9-6-10(7-13)2-3-12(9)18(16,17)15-5-4-11(14)8-15;/h2-3,6,11H,4-5,8,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride?
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 119962403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).