2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C28H18Cl4N2O4S — CID 18896046

IUPAC2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H18Cl4N2O4S/c29-21-19(20(28(37)38)22(30)24(32)23(21)31)26(35)34-17-12-7-13-18(14-17)39-25(15-8-3-1-4-9-15)27(36)33-16-10-5-2-6-11-16/h1-14,25H,(H,33,36)(H,34,35)(H,37,38)
InChIKeyOBQCMKAFEOEBTF-UHFFFAOYSA-N
MW620.34 g/mol
LogP8.72
Rot. Bonds8

About 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18896046) has the molecular formula C28H18Cl4N2O4S and a molecular weight of 620.34 g/mol. Its IUPAC name is 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID18896046
Molecular FormulaC28H18Cl4N2O4S
Molecular Weight620.34 g/mol
Exact Mass617.97
IUPAC Name2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H18Cl4N2O4S/c29-21-19(20(28(37)38)22(30)24(32)23(21)31)26(35)34-17-12-7-13-18(14-17)39-25(15-8-3-1-4-9-15)27(36)33-16-10-5-2-6-11-16/h1-14,25H,(H,33,36)(H,34,35)(H,37,38)
InChIKeyOBQCMKAFEOEBTF-UHFFFAOYSA-N
XLogP8.72
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.34
LogP ≤ 58.72
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-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896092
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896086
2-[[3-[2-(5-carboxy-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896112
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896093
2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785582
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-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895175
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895837

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18896046) is 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is OBQCMKAFEOEBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl4N2O4S/c29-21-19(20(28(37)38)22(30)24(32)23(21)31)26(35)34-17-12-7-13-18(14-17)39-25(15-8-3-1-4-9-15)27(36)33-16-10-5-2-6-11-16/h1-14,25H,(H,33,36)(H,34,35)(H,37,38).
What are the key properties of 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 620.34 g/mol, XLogP of 8.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18896046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).