N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide

C8H17N3O2S — CID 43545967

IUPACN-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide
SMILESCCC(CC#N)NCCNS(C)(=O)=O
InChIInChI=1S/C8H17N3O2S/c1-3-8(4-5-9)10-6-7-11-14(2,12)13/h8,10-11H,3-4,6-7H2,1-2H3
InChIKeyFVMHICFCHYDXCH-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.18
Rot. Bonds7

About N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide

N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide (PubChem CID 43545967) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide
PubChem CID43545967
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC NameN-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide
SMILESCCC(CC#N)NCCNS(C)(=O)=O
InChIInChI=1S/C8H17N3O2S/c1-3-8(4-5-9)10-6-7-11-14(2,12)13/h8,10-11H,3-4,6-7H2,1-2H3
InChIKeyFVMHICFCHYDXCH-UHFFFAOYSA-N
XLogP-0.18
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.18
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 N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide (CID 43545967) is N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide is CCC(CC#N)NCCNS(C)(=O)=O.
What is the InChIKey of N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide?
The InChIKey is FVMHICFCHYDXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-3-8(4-5-9)10-6-7-11-14(2,12)13/h8,10-11H,3-4,6-7H2,1-2H3.
What are the key properties of N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide?
N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide has a molecular weight of 219.31 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanobutan-2-ylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 43545967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).