2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C22H16Cl2N2O4S — CID 18895629

IUPAC2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H16Cl2N2O4S/c23-13-8-9-18(24)19(10-13)26-20(27)12-31-15-5-3-4-14(11-15)25-21(28)16-6-1-2-7-17(16)22(29)30/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyCGIWOLGQBCHYQY-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.67
Rot. Bonds7

About 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895629) has the molecular formula C22H16Cl2N2O4S and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895629
Molecular FormulaC22H16Cl2N2O4S
Molecular Weight475.35 g/mol
Exact Mass474.02
IUPAC Name2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H16Cl2N2O4S/c23-13-8-9-18(24)19(10-13)26-20(27)12-31-15-5-3-4-14(11-15)25-21(28)16-6-1-2-7-17(16)22(29)30/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyCGIWOLGQBCHYQY-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-[[3-[2-(2,5-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
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895058
2,4-dichloro-N-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902188
8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898946
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906483
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 18902448

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895629) is 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is CGIWOLGQBCHYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4S/c23-13-8-9-18(24)19(10-13)26-20(27)12-31-15-5-3-4-14(11-15)25-21(28)16-6-1-2-7-17(16)22(29)30/h1-11H,12H2,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-(2,5-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-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).