N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate

C22H34N2O7S2 — CID 158411246

IUPACN-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate
SMILESC.COC(=O)c1cc(C)ccc1N(C)S(C)(=O)=O.Cc1ccc(N(C)S(C)(=O)=O)c(CO)c1
InChIInChI=1S/C11H15NO4S.C10H15NO3S.CH4/c1-8-5-6-10(12(2)17(4,14)15)9(7-8)11(13)16-3;1-8-4-5-10(9(6-8)7-12)11(2)15(3,13)14;/h5-7H,1-4H3;4-6,12H,7H2,1-3H3;1H4
InChIKeyGZILXYPOMQFDJO-UHFFFAOYSA-N
MW502.66 g/mol
LogP2.70
Rot. Bonds6

About N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate

N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 158411246) has the molecular formula C22H34N2O7S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate
PubChem CID158411246
Molecular FormulaC22H34N2O7S2
Molecular Weight502.66 g/mol
Exact Mass502.18
IUPAC NameN-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate
SMILESC.COC(=O)c1cc(C)ccc1N(C)S(C)(=O)=O.Cc1ccc(N(C)S(C)(=O)=O)c(CO)c1
InChIInChI=1S/C11H15NO4S.C10H15NO3S.CH4/c1-8-5-6-10(12(2)17(4,14)15)9(7-8)11(13)16-3;1-8-4-5-10(9(6-8)7-12)11(2)15(3,13)14;/h5-7H,1-4H3;4-6,12H,7H2,1-3H3;1H4
InChIKeyGZILXYPOMQFDJO-UHFFFAOYSA-N
XLogP2.70
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate with MolForge

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Related Compounds

methyl 2-(dimethylsulfamoylamino)-5-methylbenzoate
CID 43624406
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
CID 83083614
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
N-[5-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]-2-(4-methylphenyl)acetamide
CID 113093104
(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
CID 18152362
N-(2,5-dimethylphenyl)-2-[methyl(methylsulfonyl)amino]benzamide
CID 18144899
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
CID 114811459

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate (CID 158411246) is N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate is C.COC(=O)c1cc(C)ccc1N(C)S(C)(=O)=O.Cc1ccc(N(C)S(C)(=O)=O)c(CO)c1.
What is the InChIKey of N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is GZILXYPOMQFDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S.C10H15NO3S.CH4/c1-8-5-6-10(12(2)17(4,14)15)9(7-8)11(13)16-3;1-8-4-5-10(9(6-8)7-12)11(2)15(3,13)14;/h5-7H,1-4H3;4-6,12H,7H2,1-3H3;1H4.
What are the key properties of N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate?
N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 502.66 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylmethanesulfonamide;methane;methyl 5-methyl-2-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 158411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).