5-(azepan-1-ylsulfonyl)pentanenitrile

C11H20N2O2S — CID 28704816

IUPAC5-(azepan-1-ylsulfonyl)pentanenitrile
SMILESN#CCCCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H20N2O2S/c12-8-4-3-7-11-16(14,15)13-9-5-1-2-6-10-13/h1-7,9-11H2
InChIKeyFFBKWCSCCQTEHJ-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.89
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)pentanenitrile

5-(azepan-1-ylsulfonyl)pentanenitrile (PubChem CID 28704816) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)pentanenitrile.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)pentanenitrile
PubChem CID28704816
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name5-(azepan-1-ylsulfonyl)pentanenitrile
SMILESN#CCCCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H20N2O2S/c12-8-4-3-7-11-16(14,15)13-9-5-1-2-6-10-13/h1-7,9-11H2
InChIKeyFFBKWCSCCQTEHJ-UHFFFAOYSA-N
XLogP1.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

n-Butylsulfonimidocyclohexamethylene
CID 167134
1-Propylsulfonylazepane
CID 303055
1-Pentylsulfonylazepane
CID 303125
1-Ethylsulfonylazepane
CID 19682633
2-(Azepan-1-ylsulfonyl)acetonitrile
CID 60711470
1-Propan-2-ylsulfonylazepane
CID 61360828
1-Ethylazepane-4-sulfonamide
CID 137380217
1-cyano-N,N-dihexylhexane-1-sulfonamide
CID 149627538
1-cyano-N,N-dipentylpropane-1-sulfonamide
CID 150225204
N,N-dibutyl-1-cyanobutane-1-sulfonamide
CID 150477828
1-cyano-N,N-diheptylpropane-1-sulfonamide
CID 150649748
1-cyano-N,N-dihexylethanesulfonamide
CID 150723253

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)pentanenitrile?
The IUPAC name of 5-(azepan-1-ylsulfonyl)pentanenitrile (CID 28704816) is 5-(azepan-1-ylsulfonyl)pentanenitrile.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)pentanenitrile?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)pentanenitrile is N#CCCCCS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)pentanenitrile?
The InChIKey is FFBKWCSCCQTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c12-8-4-3-7-11-16(14,15)13-9-5-1-2-6-10-13/h1-7,9-11H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)pentanenitrile?
5-(azepan-1-ylsulfonyl)pentanenitrile has a molecular weight of 244.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)pentanenitrile is sourced from PubChem (CID 28704816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).