N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid

C11H20N2O6S2 — CID 15009

IUPACN-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid
SMILESCNCC(O)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)O
InChIInChI=1S/C10H16N2O3S.CH4O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15;1-5(2,3)4/h3-6,10-13H,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyINSXAGGBFMXUIH-UHFFFAOYSA-N
MW340.42 g/mol
LogP-0.19
Rot. Bonds5

About N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid

N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid (PubChem CID 15009) has the molecular formula C11H20N2O6S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid
PubChem CID15009
Molecular FormulaC11H20N2O6S2
Molecular Weight340.42 g/mol
Exact Mass340.08
IUPAC NameN-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid
SMILESCNCC(O)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)O
InChIInChI=1S/C10H16N2O3S.CH4O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15;1-5(2,3)4/h3-6,10-13H,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyINSXAGGBFMXUIH-UHFFFAOYSA-N
XLogP-0.19
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid?
The IUPAC name of N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid (CID 15009) is N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid.
What is the SMILES notation for N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid?
The canonical SMILES for N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid is CNCC(O)c1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)O.
What is the InChIKey of N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid?
The InChIKey is INSXAGGBFMXUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S.CH4O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15;1-5(2,3)4/h3-6,10-13H,7H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid?
N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid has a molecular weight of 340.42 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid is sourced from PubChem (CID 15009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).