2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C34H22Cl4N2O5S — CID 22785593

IUPAC2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C34H22Cl4N2O5S/c35-27-25(26(34(43)44)28(36)30(38)29(27)37)32(41)39-21-13-17-24(18-14-21)46-31(19-7-3-1-4-8-19)33(42)40-20-11-15-23(16-12-20)45-22-9-5-2-6-10-22/h1-18,31H,(H,39,41)(H,40,42)(H,43,44)
InChIKeyHLULJJKWHVQJFL-UHFFFAOYSA-N
MW712.44 g/mol
LogP10.52
Rot. Bonds10

About 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785593) has the molecular formula C34H22Cl4N2O5S and a molecular weight of 712.44 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785593
Molecular FormulaC34H22Cl4N2O5S
Molecular Weight712.44 g/mol
Exact Mass710.00
IUPAC Name2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C34H22Cl4N2O5S/c35-27-25(26(34(43)44)28(36)30(38)29(27)37)32(41)39-21-13-17-24(18-14-21)46-31(19-7-3-1-4-8-19)33(42)40-20-11-15-23(16-12-20)45-22-9-5-2-6-10-22/h1-18,31H,(H,39,41)(H,40,42)(H,43,44)
InChIKeyHLULJJKWHVQJFL-UHFFFAOYSA-N
XLogP10.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.44
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785582
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785559
2,3,4,5-tetrachloro-6-[[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896092
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-phenoxyphenyl)-2-phenylacetamide
CID 21170426
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384528
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896086
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896093
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785593) is 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is HLULJJKWHVQJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl4N2O5S/c35-27-25(26(34(43)44)28(36)30(38)29(27)37)32(41)39-21-13-17-24(18-14-21)46-31(19-7-3-1-4-8-19)33(42)40-20-11-15-23(16-12-20)45-22-9-5-2-6-10-22/h1-18,31H,(H,39,41)(H,40,42)(H,43,44).
What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 712.44 g/mol, XLogP of 10.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).