N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide

C9H21NO4S — CID 65112816

IUPACN-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)CCCOC
InChIInChI=1S/C9H21NO4S/c1-4-9(2,11)8-10-15(12,13)7-5-6-14-3/h10-11H,4-8H2,1-3H3
InChIKeyVFBRHLSBKXHKMM-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.10
Rot. Bonds8

About N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide

N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide (PubChem CID 65112816) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide
PubChem CID65112816
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC NameN-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)CCCOC
InChIInChI=1S/C9H21NO4S/c1-4-9(2,11)8-10-15(12,13)7-5-6-14-3/h10-11H,4-8H2,1-3H3
InChIKeyVFBRHLSBKXHKMM-UHFFFAOYSA-N
XLogP0.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide (CID 65112816) is N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide is CCC(C)(O)CNS(=O)(=O)CCCOC.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide?
The InChIKey is VFBRHLSBKXHKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-4-9(2,11)8-10-15(12,13)7-5-6-14-3/h10-11H,4-8H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide?
N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide has a molecular weight of 239.34 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 65112816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).