methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate

C18H21NO4S — CID 134944324

IUPACmethyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNS(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C18H21NO4S/c1-12-8-13(2)17(14(3)9-12)24(21,22)19-11-15-6-5-7-16(10-15)18(20)23-4/h5-10,19H,11H2,1-4H3
InChIKeyXYXCKPLHLOWSJQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.88
Rot. Bonds5

About methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate

methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 134944324) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
PubChem CID134944324
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNS(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C18H21NO4S/c1-12-8-13(2)17(14(3)9-12)24(21,22)19-11-15-6-5-7-16(10-15)18(20)23-4/h5-10,19H,11H2,1-4H3
InChIKeyXYXCKPLHLOWSJQ-UHFFFAOYSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
CID 31770306
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(acetamidomethyl)benzoate
CID 20717921
N-ethyl-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzamide
CID 55905207
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 155157670
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate (CID 134944324) is methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate is COC(=O)c1cccc(CNS(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is XYXCKPLHLOWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-8-13(2)17(14(3)9-12)24(21,22)19-11-15-6-5-7-16(10-15)18(20)23-4/h5-10,19H,11H2,1-4H3.
What are the key properties of methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 347.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 134944324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).