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

C26H22Cl4N2O4S — CID 18895993

IUPAC2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C26H22Cl4N2O4S/c1-4-17(24(33)32-16-9-8-12(2)10-13(16)3)37-15-7-5-6-14(11-15)31-25(34)18-19(26(35)36)21(28)23(30)22(29)20(18)27/h5-11,17H,4H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyCPTROTCYZFCEFP-UHFFFAOYSA-N
MW600.35 g/mol
LogP8.38
Rot. Bonds8

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

2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895993) has the molecular formula C26H22Cl4N2O4S and a molecular weight of 600.35 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895993
Molecular FormulaC26H22Cl4N2O4S
Molecular Weight600.35 g/mol
Exact Mass598.01
IUPAC Name2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C26H22Cl4N2O4S/c1-4-17(24(33)32-16-9-8-12(2)10-13(16)3)37-15-7-5-6-14(11-15)31-25(34)18-19(26(35)36)21(28)23(30)22(29)20(18)27/h5-11,17H,4H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyCPTROTCYZFCEFP-UHFFFAOYSA-N
XLogP8.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.35
LogP ≤ 58.38
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

N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908005
2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896017
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
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
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896036
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313534
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312670

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895993) is 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is CPTROTCYZFCEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl4N2O4S/c1-4-17(24(33)32-16-9-8-12(2)10-13(16)3)37-15-7-5-6-14(11-15)31-25(34)18-19(26(35)36)21(28)23(30)22(29)20(18)27/h5-11,17H,4H2,1-3H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 600.35 g/mol, XLogP of 8.38, 8 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-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).