methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate

C17H19NO5S — CID 894262

IUPACmethyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)OC)c2C)cc1
InChIInChI=1S/C17H19NO5S/c1-4-23-13-8-10-14(11-9-13)24(20,21)18-16-7-5-6-15(12(16)2)17(19)22-3/h5-11,18H,4H2,1-3H3
InChIKeyXKRSRKTUAIABSK-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate

methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate (PubChem CID 894262) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
PubChem CID894262
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)OC)c2C)cc1
InChIInChI=1S/C17H19NO5S/c1-4-23-13-8-10-14(11-9-13)24(20,21)18-16-7-5-6-15(12(16)2)17(19)22-3/h5-11,18H,4H2,1-3H3
InChIKeyXKRSRKTUAIABSK-UHFFFAOYSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062466
methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylbenzoate
CID 1290039
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485
3-(benzenesulfonamido)-N-[1-(4-ethoxyphenyl)ethyl]-2-methylbenzamide
CID 43875867
methyl 2-[[2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 3573663
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 30044248
methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
CID 100538749
methyl 2-methyl-3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 2980517
[2-(dimethylamino)-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7951667
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7371020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate (CID 894262) is methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate is CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate?
The InChIKey is XKRSRKTUAIABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-4-23-13-8-10-14(11-9-13)24(20,21)18-16-7-5-6-15(12(16)2)17(19)22-3/h5-11,18H,4H2,1-3H3.
What are the key properties of methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate?
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate has a molecular weight of 349.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate is sourced from PubChem (CID 894262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).