N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide

C12H19NO5S2 — CID 63242780

IUPACN-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide
SMILESCC(c1ccccc1O)N(C)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO5S2/c1-10(11-6-4-5-7-12(11)14)13(2)20(17,18)9-8-19(3,15)16/h4-7,10,14H,8-9H2,1-3H3
InChIKeyFZPASHXGTSOOFI-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.76
Rot. Bonds6

About N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide

N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide (PubChem CID 63242780) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide
PubChem CID63242780
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC NameN-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide
SMILESCC(c1ccccc1O)N(C)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO5S2/c1-10(11-6-4-5-7-12(11)14)13(2)20(17,18)9-8-19(3,15)16/h4-7,10,14H,8-9H2,1-3H3
InChIKeyFZPASHXGTSOOFI-UHFFFAOYSA-N
XLogP0.76
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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CID 63857517
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CID 61453739
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CID 61043938
2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
CID 107712009
2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid
CID 63245003
methyl N-[1-(2-hydroxyphenyl)ethyl]-N-methylcarbamate
CID 61044422
N,N-diethyl-2-[1-(2-hydroxyphenyl)ethyl-methylamino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide (CID 63242780) is N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide is CC(c1ccccc1O)N(C)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide?
The InChIKey is FZPASHXGTSOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-10(11-6-4-5-7-12(11)14)13(2)20(17,18)9-8-19(3,15)16/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide?
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide has a molecular weight of 321.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63242780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).