2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C22H16Cl2N2O4S — CID 22785275

IUPAC2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N2O4S/c23-13-5-10-19(18(24)11-13)26-20(27)12-31-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-17(16)22(29)30/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyOKZWYSATMDYOMA-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.67
Rot. Bonds7

About 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785275) has the molecular formula C22H16Cl2N2O4S and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785275
Molecular FormulaC22H16Cl2N2O4S
Molecular Weight475.35 g/mol
Exact Mass474.02
IUPAC Name2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N2O4S/c23-13-5-10-19(18(24)11-13)26-20(27)12-31-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-17(16)22(29)30/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyOKZWYSATMDYOMA-UHFFFAOYSA-N
XLogP5.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895629
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294
2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid
CID 3883439
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785275) is 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is OKZWYSATMDYOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4S/c23-13-5-10-19(18(24)11-13)26-20(27)12-31-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-17(16)22(29)30/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 475.35 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).