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

C23H15Cl5N2O4S — CID 18895837

IUPAC2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15Cl5N2O4S/c1-10(21(31)29-12-5-2-4-11(24)8-12)35-14-7-3-6-13(9-14)30-22(32)15-16(23(33)34)18(26)20(28)19(27)17(15)25/h2-10H,1H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyZGNOYIFGABNIFA-UHFFFAOYSA-N
MW592.72 g/mol
LogP8.02
Rot. Bonds7

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

2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895837) has the molecular formula C23H15Cl5N2O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895837
Molecular FormulaC23H15Cl5N2O4S
Molecular Weight592.72 g/mol
Exact Mass589.92
IUPAC Name2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15Cl5N2O4S/c1-10(21(31)29-12-5-2-4-11(24)8-12)35-14-7-3-6-13(9-14)30-22(32)15-16(23(33)34)18(26)20(28)19(27)17(15)25/h2-10H,1H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyZGNOYIFGABNIFA-UHFFFAOYSA-N
XLogP8.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 58.02
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
N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907849
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895831
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895877
2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
CID 5211269
2,4-dichloro-N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902089
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-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785410
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019
2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896038
(2R)-N-(3-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 894028
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895837) is 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is ZGNOYIFGABNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl5N2O4S/c1-10(21(31)29-12-5-2-4-11(24)8-12)35-14-7-3-6-13(9-14)30-22(32)15-16(23(33)34)18(26)20(28)19(27)17(15)25/h2-10H,1H3,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 592.72 g/mol, XLogP of 8.02, 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-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).