4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile

C12H23N3O3S — CID 114815073

IUPAC4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(NS(=O)(=O)NCCOC)CC1
InChIInChI=1S/C12H23N3O3S/c1-3-11-4-6-12(10-13,7-5-11)15-19(16,17)14-8-9-18-2/h11,14-15H,3-9H2,1-2H3
InChIKeyUCELLOUUJDILAC-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.92
Rot. Bonds7

About 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile

4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile (PubChem CID 114815073) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile
PubChem CID114815073
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(NS(=O)(=O)NCCOC)CC1
InChIInChI=1S/C12H23N3O3S/c1-3-11-4-6-12(10-13,7-5-11)15-19(16,17)14-8-9-18-2/h11,14-15H,3-9H2,1-2H3
InChIKeyUCELLOUUJDILAC-UHFFFAOYSA-N
XLogP0.92
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile (CID 114815073) is 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile is CCC1CCC(C#N)(NS(=O)(=O)NCCOC)CC1.
What is the InChIKey of 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile?
The InChIKey is UCELLOUUJDILAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-3-11-4-6-12(10-13,7-5-11)15-19(16,17)14-8-9-18-2/h11,14-15H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile?
4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile has a molecular weight of 289.40 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methoxyethylsulfamoylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 114815073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).