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

C7H15N3O2S — CID 60913476

IUPACN-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide
SMILESCC(CC#N)NCCNS(C)(=O)=O
InChIInChI=1S/C7H15N3O2S/c1-7(3-4-8)9-5-6-10-13(2,11)12/h7,9-10H,3,5-6H2,1-2H3
InChIKeyBLZWETNQSYKQBY-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.57
Rot. Bonds6

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

N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide (PubChem CID 60913476) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide
PubChem CID60913476
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC NameN-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide
SMILESCC(CC#N)NCCNS(C)(=O)=O
InChIInChI=1S/C7H15N3O2S/c1-7(3-4-8)9-5-6-10-13(2,11)12/h7,9-10H,3,5-6H2,1-2H3
InChIKeyBLZWETNQSYKQBY-UHFFFAOYSA-N
XLogP-0.57
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.57
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-cyanopropan-2-ylamino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide (CID 60913476) is N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide is CC(CC#N)NCCNS(C)(=O)=O.
What is the InChIKey of N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide?
The InChIKey is BLZWETNQSYKQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-7(3-4-8)9-5-6-10-13(2,11)12/h7,9-10H,3,5-6H2,1-2H3.
What are the key properties of N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide?
N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide has a molecular weight of 205.28 g/mol, XLogP of -0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanopropan-2-ylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 60913476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).