N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide

C10H12N2O5S2 — CID 82842780

IUPACN-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C10H12N2O5S2/c1-18(14,15)8-19(16,17)12-10-6-2-4-9(11-10)5-3-7-13/h2,4,6,13H,7-8H2,1H3,(H,11,12)
InChIKeyJHGCTYBGTZKOCE-UHFFFAOYSA-N
MW304.35 g/mol
LogP-0.83
Rot. Bonds4

About N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide

N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82842780) has the molecular formula C10H12N2O5S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82842780
Molecular FormulaC10H12N2O5S2
Molecular Weight304.35 g/mol
Exact Mass304.02
IUPAC NameN-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cccc(C#CCO)n1
InChIInChI=1S/C10H12N2O5S2/c1-18(14,15)8-19(16,17)12-10-6-2-4-9(11-10)5-3-7-13/h2,4,6,13H,7-8H2,1H3,(H,11,12)
InChIKeyJHGCTYBGTZKOCE-UHFFFAOYSA-N
XLogP-0.83
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]acetate
CID 61457398
3-[6-(propan-2-ylsulfamoylamino)-2-pyridinyl]prop-2-yn-1-ol
CID 114811711
3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-yn-1-ol
CID 114816389
ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate
CID 114465630
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1H-pyrazole-5-sulfonamide
CID 102693734
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]propane-1-sulfonamide
CID 60814632
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-2,2-dimethylbutanamide
CID 62677687
1-ethyl-3-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]urea
CID 60814714
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylbutane-1-sulfonamide
CID 63856620
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-ethoxyethanesulfonamide
CID 63246213
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 60814440
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60805086

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide (CID 82842780) is N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1cccc(C#CCO)n1.
What is the InChIKey of N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is JHGCTYBGTZKOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S2/c1-18(14,15)8-19(16,17)12-10-6-2-4-9(11-10)5-3-7-13/h2,4,6,13H,7-8H2,1H3,(H,11,12).
What are the key properties of N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide?
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 304.35 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).