2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid

C12H14ClNO4S — CID 61398427

IUPAC2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
SMILESCOCCSCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4S/c1-18-4-5-19-7-11(15)14-8-2-3-9(12(16)17)10(13)6-8/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyIYCWFXXRHLLOIP-UHFFFAOYSA-N
MW303.77 g/mol
LogP2.36
Rot. Bonds7

About 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid

2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 61398427) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
PubChem CID61398427
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
SMILESCOCCSCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4S/c1-18-4-5-19-7-11(15)14-8-2-3-9(12(16)17)10(13)6-8/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyIYCWFXXRHLLOIP-UHFFFAOYSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
N-[3-(hydroxymethyl)phenyl]-2-(2-methoxyethylsulfanyl)acetamide
CID 54897792
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 55876499
N-(3-chloro-2-methylphenyl)-2-(2-methoxyethylsulfanyl)acetamide
CID 51077098
6-[[2-(2-methoxyethylsulfanyl)acetyl]amino]pyridine-3-carboxylic acid
CID 61320229
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119179002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid (CID 61398427) is 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid is COCCSCC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is IYCWFXXRHLLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-18-4-5-19-7-11(15)14-8-2-3-9(12(16)17)10(13)6-8/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid?
2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 303.77 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 61398427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).