N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide

C13H22N2O3S — CID 60560181

IUPACN-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide
SMILESCCCN(CC#N)C(=O)CCS(=O)(=O)C1CCCC1
InChIInChI=1S/C13H22N2O3S/c1-2-9-15(10-8-14)13(16)7-11-19(17,18)12-5-3-4-6-12/h12H,2-7,9-11H2,1H3
InChIKeyMSAVSVLJSKBNIH-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.50
Rot. Bonds7

About N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide

N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide (PubChem CID 60560181) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide
PubChem CID60560181
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide
SMILESCCCN(CC#N)C(=O)CCS(=O)(=O)C1CCCC1
InChIInChI=1S/C13H22N2O3S/c1-2-9-15(10-8-14)13(16)7-11-19(17,18)12-5-3-4-6-12/h12H,2-7,9-11H2,1H3
InChIKeyMSAVSVLJSKBNIH-UHFFFAOYSA-N
XLogP1.50
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide?
The IUPAC name of N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide (CID 60560181) is N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide?
The canonical SMILES for N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide is CCCN(CC#N)C(=O)CCS(=O)(=O)C1CCCC1.
What is the InChIKey of N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide?
The InChIKey is MSAVSVLJSKBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-9-15(10-8-14)13(16)7-11-19(17,18)12-5-3-4-6-12/h12H,2-7,9-11H2,1H3.
What are the key properties of N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide?
N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide has a molecular weight of 286.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-cyclopentylsulfonyl-N-propylpropanamide is sourced from PubChem (CID 60560181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).