2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C28H20Cl2N2O4S — CID 22785348

IUPAC2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C28H20Cl2N2O4S/c29-18-14-19(30)16-21(15-18)32-27(34)25(17-6-2-1-3-7-17)37-22-12-10-20(11-13-22)31-26(33)23-8-4-5-9-24(23)28(35)36/h1-16,25H,(H,31,33)(H,32,34)(H,35,36)
InChIKeyGEQCQQWJDZCBQL-UHFFFAOYSA-N
MW551.45 g/mol
LogP7.42
Rot. Bonds8

About 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785348) has the molecular formula C28H20Cl2N2O4S and a molecular weight of 551.45 g/mol. Its IUPAC name is 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785348
Molecular FormulaC28H20Cl2N2O4S
Molecular Weight551.45 g/mol
Exact Mass550.05
IUPAC Name2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C28H20Cl2N2O4S/c29-18-14-19(30)16-21(15-18)32-27(34)25(17-6-2-1-3-7-17)37-22-12-10-20(11-13-22)31-26(33)23-8-4-5-9-24(23)28(35)36/h1-16,25H,(H,31,33)(H,32,34)(H,35,36)
InChIKeyGEQCQQWJDZCBQL-UHFFFAOYSA-N
XLogP7.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
2-[[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785363
2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785382
8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786645
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 21169890
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169072
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785348) is 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is GEQCQQWJDZCBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S/c29-18-14-19(30)16-21(15-18)32-27(34)25(17-6-2-1-3-7-17)37-22-12-10-20(11-13-22)31-26(33)23-8-4-5-9-24(23)28(35)36/h1-16,25H,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 551.45 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).