N-(6-cyano-5-methylhexyl)methanesulfonamide

C9H18N2O2S — CID 23563455

IUPACN-(6-cyano-5-methylhexyl)methanesulfonamide
SMILESCC(CC#N)CCCCNS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-9(6-7-10)5-3-4-8-11-14(2,12)13/h9,11H,3-6,8H2,1-2H3
InChIKeyCJKHOEWIMKDPEM-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.26
Rot. Bonds7

About N-(6-cyano-5-methylhexyl)methanesulfonamide

N-(6-cyano-5-methylhexyl)methanesulfonamide (PubChem CID 23563455) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-(6-cyano-5-methylhexyl)methanesulfonamide.

Molecular Properties

Compound NameN-(6-cyano-5-methylhexyl)methanesulfonamide
PubChem CID23563455
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-(6-cyano-5-methylhexyl)methanesulfonamide
SMILESCC(CC#N)CCCCNS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-9(6-7-10)5-3-4-8-11-14(2,12)13/h9,11H,3-6,8H2,1-2H3
InChIKeyCJKHOEWIMKDPEM-UHFFFAOYSA-N
XLogP1.26
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-cyano-5-methylhexyl)methanesulfonamide?
The IUPAC name of N-(6-cyano-5-methylhexyl)methanesulfonamide (CID 23563455) is N-(6-cyano-5-methylhexyl)methanesulfonamide.
What is the SMILES notation for N-(6-cyano-5-methylhexyl)methanesulfonamide?
The canonical SMILES for N-(6-cyano-5-methylhexyl)methanesulfonamide is CC(CC#N)CCCCNS(C)(=O)=O.
What is the InChIKey of N-(6-cyano-5-methylhexyl)methanesulfonamide?
The InChIKey is CJKHOEWIMKDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(6-7-10)5-3-4-8-11-14(2,12)13/h9,11H,3-6,8H2,1-2H3.
What are the key properties of N-(6-cyano-5-methylhexyl)methanesulfonamide?
N-(6-cyano-5-methylhexyl)methanesulfonamide has a molecular weight of 218.32 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyano-5-methylhexyl)methanesulfonamide is sourced from PubChem (CID 23563455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).