N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide

C6H15NO5S2 — CID 87416448

IUPACN-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CCCCO)S(C)(=O)=O
InChIInChI=1S/C6H15NO5S2/c1-13(9,10)7(14(2,11)12)5-3-4-6-8/h8H,3-6H2,1-2H3
InChIKeyIJBQRNBHCYYQQO-UHFFFAOYSA-N
MW245.32 g/mol
LogP-1.02
Rot. Bonds6

About N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide

N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide (PubChem CID 87416448) has the molecular formula C6H15NO5S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide
PubChem CID87416448
Molecular FormulaC6H15NO5S2
Molecular Weight245.32 g/mol
Exact Mass245.04
IUPAC NameN-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(CCCCO)S(C)(=O)=O
InChIInChI=1S/C6H15NO5S2/c1-13(9,10)7(14(2,11)12)5-3-4-6-8/h8H,3-6H2,1-2H3
InChIKeyIJBQRNBHCYYQQO-UHFFFAOYSA-N
XLogP-1.02
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(3-hydroxypropyl)methanesulfonamide
CID 20746482
butane-1,4-diol;methyl methanesulfonate
CID 175275162
3-[bis(methylsulfonyl)amino]propanoic acid
CID 87416675
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
1-bromo-N-(5-hydroxypentyl)-N-methylmethanesulfonamide
CID 107203162
N-(2-hydroxyethyl)methanesulfonohydrazide
CID 138600625
8-[6-hydroxyhexyl(methyl)amino]octan-1-ol
CID 19982345
7-[3-hydroxypropyl(propan-2-yl)amino]heptan-1-ol
CID 178129959
pentan-1-ol;sulfuric acid
CID 87844098
5,5,6,6-tetrafluoro-6-methylsulfonylhexan-1-ol
CID 88941942
1-[tert-butylsulfamoyl(methyl)amino]-5-hydroxypentane
CID 107203013
5-hydroxypentyl methanesulfonate
CID 19894604

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide (CID 87416448) is N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(CCCCO)S(C)(=O)=O.
What is the InChIKey of N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide?
The InChIKey is IJBQRNBHCYYQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5S2/c1-13(9,10)7(14(2,11)12)5-3-4-6-8/h8H,3-6H2,1-2H3.
What are the key properties of N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide?
N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide has a molecular weight of 245.32 g/mol, XLogP of -1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 87416448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).