3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide

C21H14Cl3N3O5S — CID 59982329

About 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide

3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide (PubChem CID 59982329) has the molecular formula C21H14Cl3N3O5S and a molecular weight of 526.79 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
• PubChem CID: 59982329
• Molecular Formula: C21H14Cl3N3O5S
• Molecular Weight: 526.79 g/mol
• Exact Mass: 524.97
• IUPAC Name: 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
• SMILES: Cc1cc2cc(NS(=O)(=O)c3cc(Cl)c(Oc4ccc([N+](=O)[O-])cc4Cl)c(Cl)c3)ccc2[nH]1
• InChI: InChI=1S/C21H14Cl3N3O5S/c1-11-6-12-7-13(2-4-19(12)25-11)26-33(30,31)15-9-17(23)21(18(24)10-15)32-20-5-3-14(27(28)29)8-16(20)22/h2-10,25-26H,1H3
• InChIKey: XDJINDBETVTRPK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 114.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide?

The IUPAC name of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide (CID 59982329) is 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide?

The canonical SMILES for 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide is Cc1cc2cc(NS(=O)(=O)c3cc(Cl)c(Oc4ccc([N+](=O)[O-])cc4Cl)c(Cl)c3)ccc2[nH]1.

What is the InChIKey of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide?

The InChIKey is XDJINDBETVTRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O5S/c1-11-6-12-7-13(2-4-19(12)25-11)26-33(30,31)15-9-17(23)21(18(24)10-15)32-20-5-3-14(27(28)29)8-16(20)22/h2-10,25-26H,1H3.

What are the key properties of 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide?

3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide has a molecular weight of 526.79 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59982329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).