2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C22H13Cl4N3O6S — CID 18895925

IUPAC2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13Cl4N3O6S/c23-17-15(16(22(32)33)18(24)20(26)19(17)25)21(31)28-11-2-1-3-13(8-11)36-9-14(30)27-10-4-6-12(7-5-10)29(34)35/h1-8H,9H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyVJLKAQCWSQUTQR-UHFFFAOYSA-N
MW589.24 g/mol
LogP6.89
Rot. Bonds8

About 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895925) has the molecular formula C22H13Cl4N3O6S and a molecular weight of 589.24 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895925
Molecular FormulaC22H13Cl4N3O6S
Molecular Weight589.24 g/mol
Exact Mass586.93
IUPAC Name2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13Cl4N3O6S/c23-17-15(16(22(32)33)18(24)20(26)19(17)25)21(31)28-11-2-1-3-13(8-11)36-9-14(30)27-10-4-6-12(7-5-10)29(34)35/h1-8H,9H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyVJLKAQCWSQUTQR-UHFFFAOYSA-N
XLogP6.89
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.24
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895950
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789
2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895912
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895965
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895925) is 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VJLKAQCWSQUTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl4N3O6S/c23-17-15(16(22(32)33)18(24)20(26)19(17)25)21(31)28-11-2-1-3-13(8-11)36-9-14(30)27-10-4-6-12(7-5-10)29(34)35/h1-8H,9H2,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 589.24 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).