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

C27H24Cl4N2O4S — CID 18896017

IUPAC2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCc1cccc(C)c1NC(=O)C(CC)Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1
InChIInChI=1S/C27H24Cl4N2O4S/c1-4-14-9-6-8-13(3)24(14)33-25(34)17(5-2)38-16-11-7-10-15(12-16)32-26(35)18-19(27(36)37)21(29)23(31)22(30)20(18)28/h6-12,17H,4-5H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyBTNXVXAZEAWGOA-UHFFFAOYSA-N
MW614.38 g/mol
LogP8.63
Rot. Bonds9

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

2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18896017) has the molecular formula C27H24Cl4N2O4S and a molecular weight of 614.38 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18896017
Molecular FormulaC27H24Cl4N2O4S
Molecular Weight614.38 g/mol
Exact Mass612.02
IUPAC Name2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCc1cccc(C)c1NC(=O)C(CC)Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1
InChIInChI=1S/C27H24Cl4N2O4S/c1-4-14-9-6-8-13(3)24(14)33-25(34)17(5-2)38-16-11-7-10-15(12-16)32-26(35)18-19(27(36)37)21(29)23(31)22(30)20(18)28/h6-12,17H,4-5H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyBTNXVXAZEAWGOA-UHFFFAOYSA-N
XLogP8.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.38
LogP ≤ 58.63
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-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896036
2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895993
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-[[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785444
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895585
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-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897767
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18896017) is 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCc1cccc(C)c1NC(=O)C(CC)Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is BTNXVXAZEAWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl4N2O4S/c1-4-14-9-6-8-13(3)24(14)33-25(34)17(5-2)38-16-11-7-10-15(12-16)32-26(35)18-19(27(36)37)21(29)23(31)22(30)20(18)28/h6-12,17H,4-5H2,1-3H3,(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 614.38 g/mol, XLogP of 8.63, 9 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-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18896017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).