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

C29H17Cl5N2O6S — CID 18896100

IUPAC2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)ccc1Cl
InChIInChI=1S/C29H17Cl5N2O6S/c30-18-10-9-15(12-17(18)28(39)40)36-27(38)25(13-5-2-1-3-6-13)43-16-8-4-7-14(11-16)35-26(37)19-20(29(41)42)22(32)24(34)23(33)21(19)31/h1-12,25H,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyWXJKTZGCINRKEA-UHFFFAOYSA-N
MW698.79 g/mol
LogP9.07
Rot. Bonds9

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

2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18896100) has the molecular formula C29H17Cl5N2O6S and a molecular weight of 698.79 g/mol. Its IUPAC name is 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID18896100
Molecular FormulaC29H17Cl5N2O6S
Molecular Weight698.79 g/mol
Exact Mass695.92
IUPAC Name2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)ccc1Cl
InChIInChI=1S/C29H17Cl5N2O6S/c30-18-10-9-15(12-17(18)28(39)40)36-27(38)25(13-5-2-1-3-6-13)43-16-8-4-7-14(11-16)35-26(37)19-20(29(41)42)22(32)24(34)23(33)21(19)31/h1-12,25H,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyWXJKTZGCINRKEA-UHFFFAOYSA-N
XLogP9.07
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
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-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368
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-[[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-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785582
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18896100) is 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1cc(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)ccc1Cl.
What is the InChIKey of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is WXJKTZGCINRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl5N2O6S/c30-18-10-9-15(12-17(18)28(39)40)36-27(38)25(13-5-2-1-3-6-13)43-16-8-4-7-14(11-16)35-26(37)19-20(29(41)42)22(32)24(34)23(33)21(19)31/h1-12,25H,(H,35,37)(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 698.79 g/mol, XLogP of 9.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18896100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).