2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide

C12H20N2O3S — CID 114174793

IUPAC2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C12H20N2O3S/c1-9-6-11(7-10(2)12(9)15)8-14-4-5-18(16,17)13-3/h6-7,13-15H,4-5,8H2,1-3H3
InChIKeyMPNZYMLBJKNTRH-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.65
Rot. Bonds6

About 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide

2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide (PubChem CID 114174793) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide
PubChem CID114174793
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C12H20N2O3S/c1-9-6-11(7-10(2)12(9)15)8-14-4-5-18(16,17)13-3/h6-7,13-15H,4-5,8H2,1-3H3
InChIKeyMPNZYMLBJKNTRH-UHFFFAOYSA-N
XLogP0.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichlorophenyl)methylamino]-N-methylethanesulfonamide
CID 102674934
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
CID 106333461
N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 102675085
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
CID 102674765
2,6-dimethyl-4-[(pent-4-ynylamino)methyl]phenol
CID 106220366
2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]ethoxy]acetamide
CID 114161954
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide
CID 102675093
N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
CID 61030356
2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
CID 106333932

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide (CID 114174793) is 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1cc(C)c(O)c(C)c1.
What is the InChIKey of 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide?
The InChIKey is MPNZYMLBJKNTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9-6-11(7-10(2)12(9)15)8-14-4-5-18(16,17)13-3/h6-7,13-15H,4-5,8H2,1-3H3.
What are the key properties of 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide?
2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 114174793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).