N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide

C7H17NO5S2 — CID 115477904

IUPACN-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide
SMILESCC(CCO)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H17NO5S2/c1-7(3-4-9)8-15(12,13)6-5-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyKNMHMEGXSJRSRC-UHFFFAOYSA-N
MW259.35 g/mol
LogP-1.28
Rot. Bonds7

About N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide

N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide (PubChem CID 115477904) has the molecular formula C7H17NO5S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide
PubChem CID115477904
Molecular FormulaC7H17NO5S2
Molecular Weight259.35 g/mol
Exact Mass259.05
IUPAC NameN-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide
SMILESCC(CCO)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H17NO5S2/c1-7(3-4-9)8-15(12,13)6-5-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyKNMHMEGXSJRSRC-UHFFFAOYSA-N
XLogP-1.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxybutan-2-yl)ethanesulfonamide
CID 78998775
N-(4-hydroxybutan-2-yl)-2-methoxyethanesulfonamide
CID 78998841
N-(1,3-dihydroxypropan-2-yl)-2-methylsulfonylethanesulfonamide
CID 65314172
1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide
CID 83086597
2-amino-N-(4-hydroxybutan-2-yl)-4-methylsulfonylbutanamide
CID 83178040
2-hydroxy-N-[(Z)-oct-5-en-2-yl]ethanesulfonamide
CID 102174654
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide
CID 64911861
1-bromo-N-(5-methylhexan-2-yl)methanesulfonamide
CID 83092799
N-[1-(dimethylamino)propan-2-yl]-2-hydroxyethanesulfonamide
CID 82939293
N-(4-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 115477913
N-(1-bromo-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
CID 114297331

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide (CID 115477904) is N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide is CC(CCO)NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide?
The InChIKey is KNMHMEGXSJRSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S2/c1-7(3-4-9)8-15(12,13)6-5-14(2,10)11/h7-9H,3-6H2,1-2H3.
What are the key properties of N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide?
N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide has a molecular weight of 259.35 g/mol, XLogP of -1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 115477904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).