2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C30H22Cl4N2O4S — CID 22784537

IUPAC2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22Cl4N2O4S/c1-2-21(29(38)36(18-9-5-3-6-10-18)19-11-7-4-8-12-19)41-20-15-13-17(14-16-20)35-28(37)22-23(30(39)40)25(32)27(34)26(33)24(22)31/h3-16,21H,2H2,1H3,(H,35,37)(H,39,40)
InChIKeyJYDYZLRUYRROEL-UHFFFAOYSA-N
MW648.39 g/mol
LogP9.49
Rot. Bonds9

About 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22784537) has the molecular formula C30H22Cl4N2O4S and a molecular weight of 648.39 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22784537
Molecular FormulaC30H22Cl4N2O4S
Molecular Weight648.39 g/mol
Exact Mass646.01
IUPAC Name2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22Cl4N2O4S/c1-2-21(29(38)36(18-9-5-3-6-10-18)19-11-7-4-8-12-19)41-20-15-13-17(14-16-20)35-28(37)22-23(30(39)40)25(32)27(34)26(33)24(22)31/h3-16,21H,2H2,1H3,(H,35,37)(H,39,40)
InChIKeyJYDYZLRUYRROEL-UHFFFAOYSA-N
XLogP9.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.39
LogP ≤ 59.49
H-Bond Donors ≤ 52
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-(4-acetamidophenyl)sulfanyl-N,N-diphenylbutanamide
CID 19631326
N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 23094955
N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide
CID 22782008
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
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784230
2,3,4,5-tetrachloro-6-[[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785408
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
CID 19318663
2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785593
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-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785559

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22784537) is 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is JYDYZLRUYRROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl4N2O4S/c1-2-21(29(38)36(18-9-5-3-6-10-18)19-11-7-4-8-12-19)41-20-15-13-17(14-16-20)35-28(37)22-23(30(39)40)25(32)27(34)26(33)24(22)31/h3-16,21H,2H2,1H3,(H,35,37)(H,39,40).
What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 648.39 g/mol, XLogP of 9.49, 9 rotatable bonds, 2 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-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22784537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).