N-(1-methylsulfonylbut-3-enyl)methanesulfonamide

C6H13NO4S2 — CID 22082529

IUPACN-(1-methylsulfonylbut-3-enyl)methanesulfonamide
SMILESC=CCC(NS(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C6H13NO4S2/c1-4-5-6(12(2,8)9)7-13(3,10)11/h4,6-7H,1,5H2,2-3H3
InChIKeyBPGSAKNBNUBLFP-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.52
Rot. Bonds5

About N-(1-methylsulfonylbut-3-enyl)methanesulfonamide

N-(1-methylsulfonylbut-3-enyl)methanesulfonamide (PubChem CID 22082529) has the molecular formula C6H13NO4S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is N-(1-methylsulfonylbut-3-enyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-methylsulfonylbut-3-enyl)methanesulfonamide
PubChem CID22082529
Molecular FormulaC6H13NO4S2
Molecular Weight227.31 g/mol
Exact Mass227.03
IUPAC NameN-(1-methylsulfonylbut-3-enyl)methanesulfonamide
SMILESC=CCC(NS(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C6H13NO4S2/c1-4-5-6(12(2,8)9)7-13(3,10)11/h4,6-7H,1,5H2,2-3H3
InChIKeyBPGSAKNBNUBLFP-UHFFFAOYSA-N
XLogP-0.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylbut-3-enyl)methanesulfonamide?
The IUPAC name of N-(1-methylsulfonylbut-3-enyl)methanesulfonamide (CID 22082529) is N-(1-methylsulfonylbut-3-enyl)methanesulfonamide.
What is the SMILES notation for N-(1-methylsulfonylbut-3-enyl)methanesulfonamide?
The canonical SMILES for N-(1-methylsulfonylbut-3-enyl)methanesulfonamide is C=CCC(NS(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-(1-methylsulfonylbut-3-enyl)methanesulfonamide?
The InChIKey is BPGSAKNBNUBLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S2/c1-4-5-6(12(2,8)9)7-13(3,10)11/h4,6-7H,1,5H2,2-3H3.
What are the key properties of N-(1-methylsulfonylbut-3-enyl)methanesulfonamide?
N-(1-methylsulfonylbut-3-enyl)methanesulfonamide has a molecular weight of 227.31 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylbut-3-enyl)methanesulfonamide is sourced from PubChem (CID 22082529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).