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

C9H18N2O4S2 — CID 82842637

IUPACN-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H18N2O4S2/c1-9(2)7-11(6-4-5-10)17(14,15)8-16(3,12)13/h9H,4,6-8H2,1-3H3
InChIKeyFQMRISXCJXTLFJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP0.19
Rot. Bonds7

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

N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82842637) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82842637
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC NameN-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H18N2O4S2/c1-9(2)7-11(6-4-5-10)17(14,15)8-16(3,12)13/h9H,4,6-8H2,1-3H3
InChIKeyFQMRISXCJXTLFJ-UHFFFAOYSA-N
XLogP0.19
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.19
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-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide (CID 82842637) is N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is FQMRISXCJXTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-9(2)7-11(6-4-5-10)17(14,15)8-16(3,12)13/h9H,4,6-8H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide?
N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 282.39 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methylpropyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).