N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide

C14H24N4O4S — CID 87926995

IUPACN-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide
SMILESCCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C14H24N4O4S/c1-3-18(10-15)13(19)12(9-23(2,21)22)17-14(20)16-11-7-5-4-6-8-11/h11-12H,3-9H2,1-2H3,(H2,16,17,20)
InChIKeyFPADTHIGDKEZRS-UHFFFAOYSA-N
MW344.44 g/mol
LogP0.36
Rot. Bonds6

About N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide

N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide (PubChem CID 87926995) has the molecular formula C14H24N4O4S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide
PubChem CID87926995
Molecular FormulaC14H24N4O4S
Molecular Weight344.44 g/mol
Exact Mass344.15
IUPAC NameN-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide
SMILESCCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C14H24N4O4S/c1-3-18(10-15)13(19)12(9-23(2,21)22)17-14(20)16-11-7-5-4-6-8-11/h11-12H,3-9H2,1-2H3,(H2,16,17,20)
InChIKeyFPADTHIGDKEZRS-UHFFFAOYSA-N
XLogP0.36
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide?
The IUPAC name of N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide (CID 87926995) is N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide is CCN(C#N)C(=O)C(CS(C)(=O)=O)NC(=O)NC1CCCCC1.
What is the InChIKey of N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide?
The InChIKey is FPADTHIGDKEZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S/c1-3-18(10-15)13(19)12(9-23(2,21)22)17-14(20)16-11-7-5-4-6-8-11/h11-12H,3-9H2,1-2H3,(H2,16,17,20).
What are the key properties of N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide?
N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide has a molecular weight of 344.44 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 87926995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).