N,N-bis(octa-2,4-diynyl)methanesulfonamide

C17H21NO2S — CID 134853435

IUPACN,N-bis(octa-2,4-diynyl)methanesulfonamide
SMILESCCCC#CC#CCN(CC#CC#CCCC)S(C)(=O)=O
InChIInChI=1S/C17H21NO2S/c1-4-6-8-10-12-14-16-18(21(3,19)20)17-15-13-11-9-7-5-2/h4-7,16-17H2,1-3H3
InChIKeyXCHZPYYVWDCOMX-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.86
Rot. Bonds5

About N,N-bis(octa-2,4-diynyl)methanesulfonamide

N,N-bis(octa-2,4-diynyl)methanesulfonamide (PubChem CID 134853435) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N,N-bis(octa-2,4-diynyl)methanesulfonamide.

Molecular Properties

Compound NameN,N-bis(octa-2,4-diynyl)methanesulfonamide
PubChem CID134853435
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN,N-bis(octa-2,4-diynyl)methanesulfonamide
SMILESCCCC#CC#CCN(CC#CC#CCCC)S(C)(=O)=O
InChIInChI=1S/C17H21NO2S/c1-4-6-8-10-12-14-16-18(21(3,19)20)17-15-13-11-9-7-5-2/h4-7,16-17H2,1-3H3
InChIKeyXCHZPYYVWDCOMX-UHFFFAOYSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-bis(octa-2,4-diynyl)methanesulfonamide?
The IUPAC name of N,N-bis(octa-2,4-diynyl)methanesulfonamide (CID 134853435) is N,N-bis(octa-2,4-diynyl)methanesulfonamide.
What is the SMILES notation for N,N-bis(octa-2,4-diynyl)methanesulfonamide?
The canonical SMILES for N,N-bis(octa-2,4-diynyl)methanesulfonamide is CCCC#CC#CCN(CC#CC#CCCC)S(C)(=O)=O.
What is the InChIKey of N,N-bis(octa-2,4-diynyl)methanesulfonamide?
The InChIKey is XCHZPYYVWDCOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-6-8-10-12-14-16-18(21(3,19)20)17-15-13-11-9-7-5-2/h4-7,16-17H2,1-3H3.
What are the key properties of N,N-bis(octa-2,4-diynyl)methanesulfonamide?
N,N-bis(octa-2,4-diynyl)methanesulfonamide has a molecular weight of 303.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(octa-2,4-diynyl)methanesulfonamide is sourced from PubChem (CID 134853435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).