5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile

C10H13N3O2S — CID 62113641

IUPAC5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile
SMILESN#CCCCCS(=O)(=O)c1ccncc1N
InChIInChI=1S/C10H13N3O2S/c11-5-2-1-3-7-16(14,15)10-4-6-13-8-9(10)12/h4,6,8H,1-3,7,12H2
InChIKeyHBCKIJSVDLFILE-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.13
Rot. Bonds5

About 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile

5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile (PubChem CID 62113641) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile.

Molecular Properties

Compound Name5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile
PubChem CID62113641
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile
SMILESN#CCCCCS(=O)(=O)c1ccncc1N
InChIInChI=1S/C10H13N3O2S/c11-5-2-1-3-7-16(14,15)10-4-6-13-8-9(10)12/h4,6,8H,1-3,7,12H2
InChIKeyHBCKIJSVDLFILE-UHFFFAOYSA-N
XLogP1.13
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile?
The IUPAC name of 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile (CID 62113641) is 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile.
What is the SMILES notation for 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile?
The canonical SMILES for 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile is N#CCCCCS(=O)(=O)c1ccncc1N.
What is the InChIKey of 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile?
The InChIKey is HBCKIJSVDLFILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-5-2-1-3-7-16(14,15)10-4-6-13-8-9(10)12/h4,6,8H,1-3,7,12H2.
What are the key properties of 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile?
5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile has a molecular weight of 239.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile is sourced from PubChem (CID 62113641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).