N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide

C7H17NO5S2 — CID 64911861

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

About N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide

N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide (PubChem CID 64911861) has the molecular formula C7H17NO5S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide
PubChem CID64911861
Molecular FormulaC7H17NO5S2
Molecular Weight259.35 g/mol
Exact Mass259.05
IUPAC NameN-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide
SMILESCC(O)CCNS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H17NO5S2/c1-7(9)3-4-8-15(12,13)6-5-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyPHPJWFGWRHRASJ-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-(3-hydroxybutyl)propane-1-sulfonamide
CID 64723570
methyl 3-(3-hydroxybutylsulfamoyl)propanoate
CID 64912074
N-(4-hydroxypentyl)-3-methylbutane-1-sulfonamide
CID 107271294
4-(3-hydroxybutylsulfamoyl)butanoic acid
CID 64928300
(3S)-3-hydroxy-1-(sulfamoylamino)butane
CID 130638479
N-(5-chloro-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 106158833
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
CID 106245439
4-hydroxy-N-(2-methylsulfonylethyl)pentanamide
CID 79192328
2-(2-aminophenyl)sulfanyl-N-(3-hydroxybutyl)ethanesulfonamide
CID 64927625
N-(2-bromo-4-methylpentyl)-2-methylsulfonylethanesulfonamide
CID 107158209
2-(4-hydroxypentylsulfamoyl)acetic acid
CID 106120521
N-(4-hydroxybutan-2-yl)-2-methylsulfonylethanesulfonamide
CID 115477904

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide (CID 64911861) is N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide is CC(O)CCNS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is PHPJWFGWRHRASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S2/c1-7(9)3-4-8-15(12,13)6-5-14(2,10)11/h7-9H,3-6H2,1-2H3.
What are the key properties of N-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide?
N-(3-hydroxybutyl)-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-(3-hydroxybutyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 64911861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).