5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid

C24H25ClF3N3O8S — CID 146055519

About 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid

5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055519) has the molecular formula C24H25ClF3N3O8S and a molecular weight of 607.99 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055519
• Molecular Formula: C24H25ClF3N3O8S
• Molecular Weight: 607.99 g/mol
• Exact Mass: 607.10
• IUPAC Name: 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(N(C)CCc3c(C)noc3C)c(C(=O)O)c2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24ClN3O6S.C2HF3O2/c1-13-17(14(2)32-24-13)9-10-26(3)20-7-5-15(11-18(20)22(27)28)25-33(29,30)16-6-8-21(31-4)19(23)12-16;3-2(4,5)1(6)7/h5-8,11-12,25H,9-10H2,1-4H3,(H,27,28);(H,6,7)
• InChIKey: BPAZPRGGDGFJSK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.99
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055519) is 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)Nc2ccc(N(C)CCc3c(C)noc3C)c(C(=O)O)c2)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BPAZPRGGDGFJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S.C2HF3O2/c1-13-17(14(2)32-24-13)9-10-26(3)20-7-5-15(11-18(20)22(27)28)25-33(29,30)16-6-8-21(31-4)19(23)12-16;3-2(4,5)1(6)7/h5-8,11-12,25H,9-10H2,1-4H3,(H,27,28);(H,6,7).

What are the key properties of 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 607.99 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).