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

C23H19Cl2F3N2O5S — CID 91034411

IUPAC4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ccccc1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C23H19Cl2F3N2O5S/c1-3-35-19-7-5-4-6-15(19)21(31)20-16(10-13(24)12-29-20)22(34-2)30-36(32,33)14-8-9-18(25)17(11-14)23(26,27)28/h4-12,22,30H,3H2,1-2H3
InChIKeyCCUMPOPXWAJLFL-UHFFFAOYSA-N
MW563.38 g/mol
LogP5.66
Rot. Bonds9

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

4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 91034411) has the molecular formula C23H19Cl2F3N2O5S and a molecular weight of 563.38 g/mol. Its IUPAC name is 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID91034411
Molecular FormulaC23H19Cl2F3N2O5S
Molecular Weight563.38 g/mol
Exact Mass562.03
IUPAC Name4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ccccc1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C23H19Cl2F3N2O5S/c1-3-35-19-7-5-4-6-15(19)21(31)20-16(10-13(24)12-29-20)22(34-2)30-36(32,33)14-8-9-18(25)17(11-14)23(26,27)28/h4-12,22,30H,3H2,1-2H3
InChIKeyCCUMPOPXWAJLFL-UHFFFAOYSA-N
XLogP5.66
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[[5-chloro-2-(5-fluoro-2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91568937
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
CID 159754215
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91052259
3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11699761
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
4-chloro-N-(6-ethoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 71038451
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-oxo-1H-pyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 159612739
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
CID 11635148
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-oxo-1H-pyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;ethane
CID 160779174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 91034411) is 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is CCOc1ccccc1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC.
What is the InChIKey of 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CCUMPOPXWAJLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O5S/c1-3-35-19-7-5-4-6-15(19)21(31)20-16(10-13(24)12-29-20)22(34-2)30-36(32,33)14-8-9-18(25)17(11-14)23(26,27)28/h4-12,22,30H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 563.38 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-chloro-2-(2-ethoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91034411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).