N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide

C15H21NO3S — CID 167754039

IUPACN-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide
SMILESCC(C)(O)C#CC(C)(C)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-14(2,10-11-15(3,4)17)16-20(18,19)12-13-8-6-5-7-9-13/h5-9,16-17H,12H2,1-4H3
InChIKeyWFZXJBKKJSLLPT-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.66
Rot. Bonds4

About N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide

N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide (PubChem CID 167754039) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide
PubChem CID167754039
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide
SMILESCC(C)(O)C#CC(C)(C)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-14(2,10-11-15(3,4)17)16-20(18,19)12-13-8-6-5-7-9-13/h5-9,16-17H,12H2,1-4H3
InChIKeyWFZXJBKKJSLLPT-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945
N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
CID 61123309
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
1-amino-1-benzylsulfonylethanol
CID 154095200
N-(1-amino-2,4-dimethylpentan-2-yl)-1-phenylmethanesulfonamide
CID 115309921
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
N-benzylsulfonyl-2,2-dimethylbutanamide
CID 174337929
2-[(benzylsulfonylamino)-methylamino]acetic acid
CID 53397572
N-iodo-1-phenylmethanesulfonamide
CID 88874569
N-(2-hydroxy-2-phenylpropyl)-1-(4-methylphenyl)methanesulfonamide
CID 110664052
2-(benzylsulfonylamino)-3-(4-chlorophenoxy)-2-methylpropanamide
CID 58916978
(benzylsulfonylamino)urea
CID 21225494

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide (CID 167754039) is N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide is CC(C)(O)C#CC(C)(C)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide?
The InChIKey is WFZXJBKKJSLLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-14(2,10-11-15(3,4)17)16-20(18,19)12-13-8-6-5-7-9-13/h5-9,16-17H,12H2,1-4H3.
What are the key properties of N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide?
N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 167754039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).