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

C63H53Cl3N4O19S — CID 159665953

About 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

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 (PubChem CID 159665953) has the molecular formula C63H53Cl3N4O19S and a molecular weight of 1308.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159665953
• Molecular Formula: C63H53Cl3N4O19S
• Molecular Weight: 1308.55 g/mol
• Exact Mass: 1306.21
• IUPAC Name: 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
• SMILES: COC(=O)Cc1ccc(OC)c(C(=O)c2ccccc2N)c1.COC(=O)Cc1ccc(OC)c(C(=O)c2ccccc2[N+](=O)[O-])c1.COc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl.O=C(Cl)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H17Cl2NO6S.C17H15NO6.C17H17NO4.C7H4ClNO3/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;1-23-15-8-7-11(10-16(19)24-2)9-13(15)17(20)12-5-3-4-6-14(12)18(21)22;1-21-15-8-7-11(10-16(19)22-2)9-13(15)17(20)12-5-3-4-6-14(12)18;8-7(10)5-3-1-2-4-6(5)9(11)12/h2-10,12,25H,11H2,1H3,(H,26,27);3-9H,10H2,1-2H3;3-9H,10,18H2,1-2H3;1-4H
• InChIKey: MTJZRNVCQCSOMF-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 344.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.55
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)Cc1ccc(OC)c(C(=O)c2ccccc2N)c1.COC(=O)Cc1ccc(OC)c(C(=O)c2ccccc2[N+](=O)[O-])c1.COc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl.O=C(Cl)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 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?

The InChIKey is MTJZRNVCQCSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO6S.C17H15NO6.C17H17NO4.C7H4ClNO3/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;1-23-15-8-7-11(10-16(19)24-2)9-13(15)17(20)12-5-3-4-6-14(12)18(21)22;1-21-15-8-7-11(10-16(19)22-2)9-13(15)17(20)12-5-3-4-6-14(12)18;8-7(10)5-3-1-2-4-6(5)9(11)12/h2-10,12,25H,11H2,1H3,(H,26,27);3-9H,10H2,1-2H3;3-9H,10,18H2,1-2H3;1-4H.

What are the key properties of 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?

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 has a molecular weight of 1308.55 g/mol, XLogP of 11.41, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159665953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).