N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide

C22H19ClN4O7S — CID 71461955

About N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide

N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide (PubChem CID 71461955) has the molecular formula C22H19ClN4O7S and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
• PubChem CID: 71461955
• Molecular Formula: C22H19ClN4O7S
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.07
• IUPAC Name: N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
• SMILES: Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H19ClN4O7S/c1-13-9-17(35(24,32)33)6-7-18(13)25-21(28)12-34-20-8-5-15(23)11-19(20)26-22(29)14-3-2-4-16(10-14)27(30)31/h2-11H,12H2,1H3,(H,25,28)(H,26,29)(H2,24,32,33)
• InChIKey: MPFMGQMCRFWHDQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 170.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide?

The IUPAC name of N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide (CID 71461955) is N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide?

The canonical SMILES for N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide?

The InChIKey is MPFMGQMCRFWHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O7S/c1-13-9-17(35(24,32)33)6-7-18(13)25-21(28)12-34-20-8-5-15(23)11-19(20)26-22(29)14-3-2-4-16(10-14)27(30)31/h2-11H,12H2,1H3,(H,25,28)(H,26,29)(H2,24,32,33).

What are the key properties of N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide?

N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide has a molecular weight of 518.94 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 71461955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).