3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate

C17H16NO5S- — CID 7731250

IUPAC3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO5S/c1-12-5-7-15(8-6-12)18-16(19)11-24(22,23)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyMXAYPXFEXRGGOO-UHFFFAOYSA-M
MW346.38 g/mol
LogP0.91
Rot. Bonds6

About 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate

3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate (PubChem CID 7731250) has the molecular formula C17H16NO5S- and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Name3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
PubChem CID7731250
Molecular FormulaC17H16NO5S-
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO5S/c1-12-5-7-15(8-6-12)18-16(19)11-24(22,23)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyMXAYPXFEXRGGOO-UHFFFAOYSA-M
XLogP0.91
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
N-[(4-fluorophenyl)methyl]-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzamide
CID 39083783
4-[[2-(3-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731412
N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide
CID 39076615
4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731188
2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
CID 6986822
propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731169
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-[(4-methylphenyl)methyl]acetamide
CID 39083709
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
CID 39159152
3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide
CID 167785133
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-propylacetamide
CID 39083686

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The IUPAC name of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate (CID 7731250) is 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate.
What is the SMILES notation for 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The canonical SMILES for 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate is Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(C(=O)[O-])c2)cc1.
What is the InChIKey of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The InChIKey is MXAYPXFEXRGGOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO5S/c1-12-5-7-15(8-6-12)18-16(19)11-24(22,23)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate has a molecular weight of 346.38 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 7731250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).