4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C38H20Cl4F6N6O10S2 — CID 157140953

About 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 157140953) has the molecular formula C38H20Cl4F6N6O10S2 and a molecular weight of 1040.54 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 157140953
• Molecular Formula: C38H20Cl4F6N6O10S2
• Molecular Weight: 1040.54 g/mol
• Exact Mass: 1037.93
• IUPAC Name: 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C(c1ccccc1[N+](=O)[O-])c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(c1ccccc1[N+](=O)[O-])c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/2C19H10Cl2F3N3O5S/c2*20-10-7-15(17(25-9-10)18(28)12-3-1-2-4-16(12)27(29)30)26-33(31,32)11-5-6-14(21)13(8-11)19(22,23)24/h2*1-9,26H
• InChIKey: AKEIDXKGKAJSJX-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 238.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.54
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 157140953) is 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ccccc1[N+](=O)[O-])c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(c1ccccc1[N+](=O)[O-])c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is AKEIDXKGKAJSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H10Cl2F3N3O5S/c2*20-10-7-15(17(25-9-10)18(28)12-3-1-2-4-16(12)27(29)30)26-33(31,32)11-5-6-14(21)13(8-11)19(22,23)24/h2*1-9,26H.

What are the key properties of 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1040.54 g/mol, XLogP of 10.69, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157140953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).