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

C12H15N3O2S — CID 103828847

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C12H15N3O2S/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/t11-/m1/s1
InChIKeyXSPRJIISMLPCMU-LLVKDONJSA-N
MW265.34 g/mol
LogP0.59
Rot. Bonds2

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

4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 103828847) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID103828847
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C12H15N3O2S/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/t11-/m1/s1
InChIKeyXSPRJIISMLPCMU-LLVKDONJSA-N
XLogP0.59
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
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-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
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
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332
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?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile (CID 103828847) is 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is XSPRJIISMLPCMU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N3O2S/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/t11-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.59, 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 is sourced from PubChem (CID 103828847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).