[N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid

C24H20Cl2N4O6S — CID 91368165

About [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid

[N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid (PubChem CID 91368165) has the molecular formula C24H20Cl2N4O6S and a molecular weight of 563.42 g/mol. Its IUPAC name is [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid.

Molecular Properties

• Compound Name: [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
• PubChem CID: 91368165
• Molecular Formula: C24H20Cl2N4O6S
• Molecular Weight: 563.42 g/mol
• Exact Mass: 562.05
• IUPAC Name: [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
• SMILES: [H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H20Cl2N4O6S/c25-16-3-1-15(2-4-16)22(31)28-21-13-17(26)5-10-20(21)23(32)30(14-37(33,34)35)19-8-6-18(7-9-19)29-11-12-36-24(29)27/h1-10,13,27H,11-12,14H2,(H,28,31)(H,33,34,35)/b27-24-
• InChIKey: DIKXSVIMZCGTTJ-PNHLSOANSA-N
• XLogP: 4.51
• TPSA: 140.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

The IUPAC name of [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid (CID 91368165) is [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid.

What is the SMILES notation for [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

The canonical SMILES for [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid is [H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

The InChIKey is DIKXSVIMZCGTTJ-PNHLSOANSA-N. The full InChI is InChI=1S/C24H20Cl2N4O6S/c25-16-3-1-15(2-4-16)22(31)28-21-13-17(26)5-10-20(21)23(32)30(14-37(33,34)35)19-8-6-18(7-9-19)29-11-12-36-24(29)27/h1-10,13,27H,11-12,14H2,(H,28,31)(H,33,34,35)/b27-24-.

What are the key properties of [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

[N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid has a molecular weight of 563.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[4-chloro-2-[(4-chlorobenzoyl)amino]benzoyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid is sourced from PubChem (CID 91368165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).