4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate

C18H18NO5S- — CID 7731188

IUPAC4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-2-13-5-9-16(10-6-13)19-17(20)12-25(23,24)11-14-3-7-15(8-4-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyUIGQBTNBSMLQME-UHFFFAOYSA-M
MW360.41 g/mol
LogP1.17
Rot. Bonds7

About 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate

4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate (PubChem CID 7731188) has the molecular formula C18H18NO5S- and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Name4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
PubChem CID7731188
Molecular FormulaC18H18NO5S-
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-2-13-5-9-16(10-6-13)19-17(20)12-25(23,24)11-14-3-7-15(8-4-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyUIGQBTNBSMLQME-UHFFFAOYSA-M
XLogP1.17
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]acetamide
CID 7731180
4-[[2-(3-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731412
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
CID 17225120
N-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylacetamide
CID 23409064
2-(2-aminoethylsulfonyl)-N-(4-ethylphenyl)acetamide
CID 82179944
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731697
propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731169
N-(4-ethylphenyl)-2-(3-hydroxypropylsulfonyl)acetamide
CID 82181831
4-[(2-anilino-2-oxoethyl)sulfonylmethyl]-N,N-dimethylbenzamide
CID 39080347
barium(2+);bis(4-ethylbenzoate)
CID 101299929
potassium 4-ethylbenzoate
CID 23708087

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The IUPAC name of 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate (CID 7731188) is 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate.
What is the SMILES notation for 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The canonical SMILES for 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate is CCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The InChIKey is UIGQBTNBSMLQME-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO5S/c1-2-13-5-9-16(10-6-13)19-17(20)12-25(23,24)11-14-3-7-15(8-4-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 7731188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).