N,N-diethynylmethanesulfonamide

C5H5NO2S — CID 23528311

IUPACN,N-diethynylmethanesulfonamide
SMILESC#CN(C#C)S(C)(=O)=O
InChIInChI=1S/C5H5NO2S/c1-4-6(5-2)9(3,7)8/h1-2H,3H3
InChIKeyRLCIMJSQESCWKC-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.57
Rot. Bonds1

About N,N-diethynylmethanesulfonamide

N,N-diethynylmethanesulfonamide (PubChem CID 23528311) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is N,N-diethynylmethanesulfonamide.

Molecular Properties

Compound NameN,N-diethynylmethanesulfonamide
PubChem CID23528311
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC NameN,N-diethynylmethanesulfonamide
SMILESC#CN(C#C)S(C)(=O)=O
InChIInChI=1S/C5H5NO2S/c1-4-6(5-2)9(3,7)8/h1-2H,3H3
InChIKeyRLCIMJSQESCWKC-UHFFFAOYSA-N
XLogP-0.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 58734850
CID 58734850
N-chloro-N-methylmethanesulfonamide
CID 22136679
ethynyl-dimethyl-(trimethyl-λ4-sulfanyl)-λ4-sulfane
CID 135234827
N-ethynyl-N-(4-methylphenyl)methanesulfonamide
CID 167716685
fluoromethane;N-methyl-N-prop-2-ynylmethanesulfonamide
CID 143377491
methane;N-methyl-N-methylsulfonylmethanesulfonamide
CID 157258275
N-chloro-N-methylsulfonylmethanesulfonamide
CID 13122216
N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide
CID 170288117
N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide
CID 167101347
N',N'-dimethyl-N-methylsulfonylmethanesulfonohydrazide
CID 159105786
N-(3-methylbut-2-enyl)-N-prop-2-ynylmethanesulfonamide
CID 102219436
benzene;N,N-dimethylmethanesulfonamide;ethane
CID 91013702

Frequently Asked Questions

What is the IUPAC name of N,N-diethynylmethanesulfonamide?
The IUPAC name of N,N-diethynylmethanesulfonamide (CID 23528311) is N,N-diethynylmethanesulfonamide.
What is the SMILES notation for N,N-diethynylmethanesulfonamide?
The canonical SMILES for N,N-diethynylmethanesulfonamide is C#CN(C#C)S(C)(=O)=O.
What is the InChIKey of N,N-diethynylmethanesulfonamide?
The InChIKey is RLCIMJSQESCWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c1-4-6(5-2)9(3,7)8/h1-2H,3H3.
What are the key properties of N,N-diethynylmethanesulfonamide?
N,N-diethynylmethanesulfonamide has a molecular weight of 143.17 g/mol, XLogP of -0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethynylmethanesulfonamide is sourced from PubChem (CID 23528311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).