N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide

C7H13NO4S2 — CID 82842086

IUPACN-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H13NO4S2/c1-5-7(2,3)8-14(11,12)6-13(4,9)10/h1,8H,6H2,2-4H3
InChIKeyUMGKYYVCIQBSHK-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.68
Rot. Bonds4

About N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide

N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82842086) has the molecular formula C7H13NO4S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide
PubChem CID82842086
Molecular FormulaC7H13NO4S2
Molecular Weight239.32 g/mol
Exact Mass239.03
IUPAC NameN-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C7H13NO4S2/c1-5-7(2,3)8-14(11,12)6-13(4,9)10/h1,8H,6H2,2-4H3
InChIKeyUMGKYYVCIQBSHK-UHFFFAOYSA-N
XLogP-0.68
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide (CID 82842086) is N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide is C#CC(C)(C)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is UMGKYYVCIQBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S2/c1-5-7(2,3)8-14(11,12)6-13(4,9)10/h1,8H,6H2,2-4H3.
What are the key properties of N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide?
N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 239.32 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).