N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide

C9H17NO4S2 — CID 115650472

IUPACN-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO4S2/c1-4-6-9(5-2)10-16(13,14)8-7-15(3,11)12/h1,9-10H,5-8H2,2-3H3
InChIKeyNOOBOGFVKFPHFC-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.25
Rot. Bonds7

About N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide

N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide (PubChem CID 115650472) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
PubChem CID115650472
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC NameN-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO4S2/c1-4-6-9(5-2)10-16(13,14)8-7-15(3,11)12/h1,9-10H,5-8H2,2-3H3
InChIKeyNOOBOGFVKFPHFC-UHFFFAOYSA-N
XLogP-0.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-yn-3-yl-2-phenylethanesulfonamide
CID 115650500
N-(1,3-dihydroxypropan-2-yl)-2-methylsulfonylethanesulfonamide
CID 65314172
N-hex-5-yn-3-ylcyclopropanesulfonamide
CID 115650578
methyl N-(hex-5-yn-3-ylsulfamoyl)carbamate
CID 114466108
1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
CID 113476915
N-ethylhex-5-yn-3-amine
CID 62233887
N-hex-5-yn-3-yl-1-(oxolan-2-yl)methanesulfonamide
CID 115650528
methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
CID 113250617
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
N-(1-cyanobutan-2-yl)-2-methoxyethanesulfonamide
CID 62647597
N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
CID 114297331
N-hex-5-yn-3-yl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 115901958

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide (CID 115650472) is N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide is C#CCC(CC)NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide?
The InChIKey is NOOBOGFVKFPHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-4-6-9(5-2)10-16(13,14)8-7-15(3,11)12/h1,9-10H,5-8H2,2-3H3.
What are the key properties of N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide?
N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide has a molecular weight of 267.37 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 115650472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).