4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C42H30Cl4F6N6O12S2 — CID 159914770

About 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 159914770) has the molecular formula C42H30Cl4F6N6O12S2 and a molecular weight of 1130.67 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 159914770
• Molecular Formula: C42H30Cl4F6N6O12S2
• Molecular Weight: 1130.67 g/mol
• Exact Mass: 1128.00
• IUPAC Name: 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cc(Cl)cnc1C(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)cnc1C(O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H16Cl2F3N3O6S.C21H14Cl2F3N3O6S/c2*1-35-11-28(36(33,34)13-6-7-16(23)15(9-13)21(24,25)26)18-8-12(22)10-27-19(18)20(30)14-4-2-3-5-17(14)29(31)32/h2-10,20,30H,11H2,1H3;2-10H,11H2,1H3
• InChIKey: NXQCVAPWNWRXDG-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 242.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.67
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 159914770) is 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)cnc1C(O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is NXQCVAPWNWRXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O6S.C21H14Cl2F3N3O6S/c2*1-35-11-28(36(33,34)13-6-7-16(23)15(9-13)21(24,25)26)18-8-12(22)10-27-19(18)20(30)14-4-2-3-5-17(14)29(31)32/h2-10,20,30H,11H2,1H3;2-10H,11H2,1H3.

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

4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1130.67 g/mol, XLogP of 10.54, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 159914770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).