4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

C20H17Cl2FN2O3S — CID 59410238

IUPAC4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1cc(-c2cnc(Cl)cc2C)c(Cl)cc1F
InChIInChI=1S/C20H17Cl2FN2O3S/c1-12-8-20(22)24-11-14(12)13-9-19(16(23)10-15(13)21)29(26,27)25(2)17-6-4-5-7-18(17)28-3/h4-11H,1-3H3
InChIKeyNOHZFJYLUWQVAP-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.34
Rot. Bonds5

About 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 59410238) has the molecular formula C20H17Cl2FN2O3S and a molecular weight of 455.34 g/mol. Its IUPAC name is 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID59410238
Molecular FormulaC20H17Cl2FN2O3S
Molecular Weight455.34 g/mol
Exact Mass454.03
IUPAC Name4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1cc(-c2cnc(Cl)cc2C)c(Cl)cc1F
InChIInChI=1S/C20H17Cl2FN2O3S/c1-12-8-20(22)24-11-14(12)13-9-19(16(23)10-15(13)21)29(26,27)25(2)17-6-4-5-7-18(17)28-3/h4-11H,1-3H3
InChIKeyNOHZFJYLUWQVAP-UHFFFAOYSA-N
XLogP5.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (CID 59410238) is 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccccc1N(C)S(=O)(=O)c1cc(-c2cnc(Cl)cc2C)c(Cl)cc1F.
What is the InChIKey of 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is NOHZFJYLUWQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3S/c1-12-8-20(22)24-11-14(12)13-9-19(16(23)10-15(13)21)29(26,27)25(2)17-6-4-5-7-18(17)28-3/h4-11H,1-3H3.
What are the key properties of 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 455.34 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 59410238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).