2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C23H14Cl5FN2O4S — CID 22785410

IUPAC2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H14Cl5FN2O4S/c1-9(21(32)31-11-4-7-14(29)13(24)8-11)36-12-5-2-10(3-6-12)30-22(33)15-16(23(34)35)18(26)20(28)19(27)17(15)25/h2-9H,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyIVSHPJFRLBRANF-UHFFFAOYSA-N
MW610.71 g/mol
LogP8.16
Rot. Bonds7

About 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785410) has the molecular formula C23H14Cl5FN2O4S and a molecular weight of 610.71 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785410
Molecular FormulaC23H14Cl5FN2O4S
Molecular Weight610.71 g/mol
Exact Mass607.91
IUPAC Name2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H14Cl5FN2O4S/c1-9(21(32)31-11-4-7-14(29)13(24)8-11)36-12-5-2-10(3-6-12)30-22(33)15-16(23(34)35)18(26)20(28)19(27)17(15)25/h2-9H,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyIVSHPJFRLBRANF-UHFFFAOYSA-N
XLogP8.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785408
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785462
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895837
2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713067
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
2,3,4,5-tetrachloro-6-[[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785444
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417259
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189983
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188093

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785410) is 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is IVSHPJFRLBRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl5FN2O4S/c1-9(21(32)31-11-4-7-14(29)13(24)8-11)36-12-5-2-10(3-6-12)30-22(33)15-16(23(34)35)18(26)20(28)19(27)17(15)25/h2-9H,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 610.71 g/mol, XLogP of 8.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).