2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid

C22H17Cl2NO6S — CID 59644763

IUPAC2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2NO6S/c1-31-19-8-6-13(11-21(26)27)10-16(19)22(28)15-4-2-3-5-18(15)25-32(29,30)20-9-7-14(23)12-17(20)24/h2-10,12,25H,11H2,1H3,(H,26,27)
InChIKeyRLMRNLMNEJJASD-UHFFFAOYSA-N
MW494.35 g/mol
LogP4.66
Rot. Bonds8

About 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid (PubChem CID 59644763) has the molecular formula C22H17Cl2NO6S and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid
PubChem CID59644763
Molecular FormulaC22H17Cl2NO6S
Molecular Weight494.35 g/mol
Exact Mass493.02
IUPAC Name2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2NO6S/c1-31-19-8-6-13(11-21(26)27)10-16(19)22(28)15-4-2-3-5-18(15)25-32(29,30)20-9-7-14(23)12-17(20)24/h2-10,12,25H,11H2,1H3,(H,26,27)
InChIKeyRLMRNLMNEJJASD-UHFFFAOYSA-N
XLogP4.66
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-[4-Methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid
CID 59644621
5-Chloro-2-[[4-(2-methoxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 177663573
5-Chloro-2-[[4-methoxy-3-(4-methoxyphenyl)phenyl]sulfamoyl]benzoic acid
CID 177665670
Methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
CID 68863598
methyl 6-[({2-[(E)-2-(4-chlorophenyl)vinyl]phenyl}sulfonyl)amino]-3-ethyl-2-methoxybenzoate
CID 68863661
Methyl 6-[[2-[2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
CID 68863664
6-[[2-[2-(4-Chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 68863892
6-[[2-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 68975214
6-[[2-[2-(4-Chlorophenyl)ethenyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 68975216
N-[4-chloro-2-(2-methoxybenzoyl)phenyl]-4-methylbenzenesulfonamide
CID 89876743
2-[3-[2-[(2,4-Dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid;methyl 2-[3-(2-aminobenzoyl)-4-methoxyphenyl]acetate;methyl 2-[4-methoxy-3-(2-nitrobenzoyl)phenyl]acetate;2-nitrobenzoyl chloride
CID 159665953
4-chloro-N-[3-[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]phenyl]benzenesulfonamide
CID 164822966

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid (CID 59644763) is 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid?
The InChIKey is RLMRNLMNEJJASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO6S/c1-31-19-8-6-13(11-21(26)27)10-16(19)22(28)15-4-2-3-5-18(15)25-32(29,30)20-9-7-14(23)12-17(20)24/h2-10,12,25H,11H2,1H3,(H,26,27).
What are the key properties of 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid has a molecular weight of 494.35 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2,4-dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 59644763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).