2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid

C17H15NO4S — CID 17497756

IUPAC2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(=O)c1cccc(NC(=O)CSc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H15NO4S/c1-11(19)12-5-4-6-13(9-12)18-16(20)10-23-15-8-3-2-7-14(15)17(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyHUVYEZAUCYNRDW-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.32
Rot. Bonds6

About 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 17497756) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID17497756
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(=O)c1cccc(NC(=O)CSc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H15NO4S/c1-11(19)12-5-4-6-13(9-12)18-16(20)10-23-15-8-3-2-7-14(15)17(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyHUVYEZAUCYNRDW-UHFFFAOYSA-N
XLogP3.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
N-(3-acetylphenyl)-2-(2-amino-2-oxoethyl)sulfanylbenzamide
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[2-(3-acetylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308717
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 18202310
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914
N-(3-acetylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591501
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
2-(2-acetylphenyl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 100753352
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
N-(3-acetylphenyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9422642
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid (CID 17497756) is 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid is CC(=O)c1cccc(NC(=O)CSc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is HUVYEZAUCYNRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-11(19)12-5-4-6-13(9-12)18-16(20)10-23-15-8-3-2-7-14(15)17(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 329.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 17497756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).