2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile

C14H19N3O2S — CID 103976027

IUPAC2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C14H19N3O2S/c1-11(16)13-7-9-17(10-13)20(18,19)14-4-2-12(3-5-14)6-8-15/h2-5,11,13H,6-7,9-10,16H2,1H3
InChIKeyPNEZFEJXKSKVAX-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.11
Rot. Bonds4

About 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile

2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 103976027) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID103976027
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)C1
InChIInChI=1S/C14H19N3O2S/c1-11(16)13-7-9-17(10-13)20(18,19)14-4-2-12(3-5-14)6-8-15/h2-5,11,13H,6-7,9-10,16H2,1H3
InChIKeyPNEZFEJXKSKVAX-UHFFFAOYSA-N
XLogP1.11
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile (CID 103976027) is 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile is CC(N)C1CCN(S(=O)(=O)c2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is PNEZFEJXKSKVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11(16)13-7-9-17(10-13)20(18,19)14-4-2-12(3-5-14)6-8-15/h2-5,11,13H,6-7,9-10,16H2,1H3.
What are the key properties of 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 103976027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).