4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate

C16H14NO3S- — CID 5012492

IUPAC4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate
SMILESO=C(CSCc1ccc(C(=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(17-14-4-2-1-3-5-14)11-21-10-12-6-8-13(9-7-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1
InChIKeyRAZJRNBQPZOQGU-UHFFFAOYSA-M
MW300.36 g/mol
LogP1.92
Rot. Bonds6

About 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate

4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate (PubChem CID 5012492) has the molecular formula C16H14NO3S- and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate
PubChem CID5012492
Molecular FormulaC16H14NO3S-
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate
SMILESO=C(CSCc1ccc(C(=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(17-14-4-2-1-3-5-14)11-21-10-12-6-8-13(9-7-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1
InChIKeyRAZJRNBQPZOQGU-UHFFFAOYSA-M
XLogP1.92
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-phenylacetamide
CID 584914
4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7309260
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 39083948
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
CID 4176805
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]-N-ethyl-N-(3-methylphenyl)benzamide
CID 39080429
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
4-(phenylcarbamoyl)benzoate
CID 158012761
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-N-phenylacetamide
CID 9145917

Frequently Asked Questions

What is the IUPAC name of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate?
The IUPAC name of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate (CID 5012492) is 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate?
The canonical SMILES for 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate is O=C(CSCc1ccc(C(=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate?
The InChIKey is RAZJRNBQPZOQGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO3S/c18-15(17-14-4-2-1-3-5-14)11-21-10-12-6-8-13(9-7-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1.
What are the key properties of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate?
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate has a molecular weight of 300.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 5012492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).