N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide

C6H12N2O4S2 — CID 82842636

IUPACN-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide
SMILESCN(CCC#N)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H12N2O4S2/c1-8(5-3-4-7)14(11,12)6-13(2,9)10/h3,5-6H2,1-2H3
InChIKeyJOCRNAZULBTDON-UHFFFAOYSA-N
MW240.31 g/mol
LogP-0.84
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide

N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide (PubChem CID 82842636) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide
PubChem CID82842636
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC NameN-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide
SMILESCN(CCC#N)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H12N2O4S2/c1-8(5-3-4-7)14(11,12)6-13(2,9)10/h3,5-6H2,1-2H3
InChIKeyJOCRNAZULBTDON-UHFFFAOYSA-N
XLogP-0.84
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide (CID 82842636) is N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide is CN(CCC#N)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide?
The InChIKey is JOCRNAZULBTDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S2/c1-8(5-3-4-7)14(11,12)6-13(2,9)10/h3,5-6H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide?
N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide has a molecular weight of 240.31 g/mol, XLogP of -0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).