5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C20H16ClF3N2O4S — CID 58042248

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1
InChIInChI=1S/C20H16ClF3N2O4S/c1-29-14-5-3-12(18(7-14)30-2)11-26(20-6-4-13(22)10-25-20)31(27,28)19-8-15(21)16(23)9-17(19)24/h3-10H,11H2,1-2H3
InChIKeyVEPBPBJSIIJZLY-UHFFFAOYSA-N
MW472.87 g/mol
LogP4.57
Rot. Bonds7

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 58042248) has the molecular formula C20H16ClF3N2O4S and a molecular weight of 472.87 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID58042248
Molecular FormulaC20H16ClF3N2O4S
Molecular Weight472.87 g/mol
Exact Mass472.05
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1
InChIInChI=1S/C20H16ClF3N2O4S/c1-29-14-5-3-12(18(7-14)30-2)11-26(20-6-4-13(22)10-25-20)31(27,28)19-8-15(21)16(23)9-17(19)24/h3-10H,11H2,1-2H3
InChIKeyVEPBPBJSIIJZLY-UHFFFAOYSA-N
XLogP4.57
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 58042248) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is COc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2cc(Cl)c(F)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is VEPBPBJSIIJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S/c1-29-14-5-3-12(18(7-14)30-2)11-26(20-6-4-13(22)10-25-20)31(27,28)19-8-15(21)16(23)9-17(19)24/h3-10H,11H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 472.87 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 58042248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).