N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide

C11H23N3O2S — CID 54903442

IUPACN-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCC(CC#N)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C11H23N3O2S/c1-4-11(7-8-12)13-9-6-10-14(5-2)17(3,15)16/h11,13H,4-7,9-10H2,1-3H3
InChIKeyYWFHSDVPCLLASA-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.94
Rot. Bonds9

About N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide

N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide (PubChem CID 54903442) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide
PubChem CID54903442
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC NameN-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCC(CC#N)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C11H23N3O2S/c1-4-11(7-8-12)13-9-6-10-14(5-2)17(3,15)16/h11,13H,4-7,9-10H2,1-3H3
InChIKeyYWFHSDVPCLLASA-UHFFFAOYSA-N
XLogP0.94
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
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 N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide (CID 54903442) is N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide is CCC(CC#N)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide?
The InChIKey is YWFHSDVPCLLASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-4-11(7-8-12)13-9-6-10-14(5-2)17(3,15)16/h11,13H,4-7,9-10H2,1-3H3.
What are the key properties of N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide?
N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide has a molecular weight of 261.39 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 54903442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).