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

C17H16NO6S- — CID 7731697

IUPAC4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCOc1ccccc1NC(=O)CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H17NO6S/c1-24-15-5-3-2-4-14(15)18-16(19)11-25(22,23)10-12-6-8-13(9-7-12)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyVGHOHIMFTWNSCR-UHFFFAOYSA-M
MW362.38 g/mol
LogP0.61
Rot. Bonds7

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

4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate (PubChem CID 7731697) has the molecular formula C17H16NO6S- and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Name4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate
PubChem CID7731697
Molecular FormulaC17H16NO6S-
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCOc1ccccc1NC(=O)CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H17NO6S/c1-24-15-5-3-2-4-14(15)18-16(19)11-25(22,23)10-12-6-8-13(9-7-12)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyVGHOHIMFTWNSCR-UHFFFAOYSA-M
XLogP0.61
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 4306504
4-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
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4-[[2-(3-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731412
N-(5-acetamido-2-methoxyphenyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 46490267
2-benzylsulfonyl-N-(2-chlorophenyl)acetamide
CID 4306506
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987
N-(2-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969488
2-[(2-cyanophenyl)methylsulfonyl]-N-(2-ethoxyphenyl)acetamide
CID 1412164
2-[(3-methoxyphenyl)methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 86989533
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
2-(4-acetamidophenyl)-N-(2-methoxyphenyl)acetamide
CID 17410326
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The IUPAC name of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate (CID 7731697) is 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate.
What is the SMILES notation for 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The canonical SMILES for 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate is COc1ccccc1NC(=O)CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The InChIKey is VGHOHIMFTWNSCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO6S/c1-24-15-5-3-2-4-14(15)18-16(19)11-25(22,23)10-12-6-8-13(9-7-12)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate has a molecular weight of 362.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 7731697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).