1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile

C13H25N3O2S — CID 65045120

IUPAC1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile
SMILESCCN(CC)CCNC1(C#N)CCCC1S(C)(=O)=O
InChIInChI=1S/C13H25N3O2S/c1-4-16(5-2)10-9-15-13(11-14)8-6-7-12(13)19(3,17)18/h12,15H,4-10H2,1-3H3
InChIKeyCSZMVYWLRYICAR-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.78
Rot. Bonds7

About 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile

1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile (PubChem CID 65045120) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile
PubChem CID65045120
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile
SMILESCCN(CC)CCNC1(C#N)CCCC1S(C)(=O)=O
InChIInChI=1S/C13H25N3O2S/c1-4-16(5-2)10-9-15-13(11-14)8-6-7-12(13)19(3,17)18/h12,15H,4-10H2,1-3H3
InChIKeyCSZMVYWLRYICAR-UHFFFAOYSA-N
XLogP0.78
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile (CID 65045120) is 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile is CCN(CC)CCNC1(C#N)CCCC1S(C)(=O)=O.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile?
The InChIKey is CSZMVYWLRYICAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-4-16(5-2)10-9-15-13(11-14)8-6-7-12(13)19(3,17)18/h12,15H,4-10H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile?
1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile has a molecular weight of 287.43 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylamino]-2-methylsulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).