2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine

C21H16ClF2NO3S — CID 11430498

IUPAC2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
SMILESC=CCOc1cccnc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF2NO3S/c1-2-12-28-19-4-3-11-25-20(19)21(17-13-15(23)7-10-18(17)24)29(26,27)16-8-5-14(22)6-9-16/h2-11,13,21H,1,12H2
InChIKeyOGYMMBAWHYJOLY-UHFFFAOYSA-N
MW435.88 g/mol
LogP5.14
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine

2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine (PubChem CID 11430498) has the molecular formula C21H16ClF2NO3S and a molecular weight of 435.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
PubChem CID11430498
Molecular FormulaC21H16ClF2NO3S
Molecular Weight435.88 g/mol
Exact Mass435.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
SMILESC=CCOc1cccnc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF2NO3S/c1-2-12-28-19-4-3-11-25-20(19)21(17-13-15(23)7-10-18(17)24)29(26,27)16-8-5-14(22)6-9-16/h2-11,13,21H,1,12H2
InChIKeyOGYMMBAWHYJOLY-UHFFFAOYSA-N
XLogP5.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine (CID 11430498) is 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine is C=CCOc1cccnc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
The InChIKey is OGYMMBAWHYJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO3S/c1-2-12-28-19-4-3-11-25-20(19)21(17-13-15(23)7-10-18(17)24)29(26,27)16-8-5-14(22)6-9-16/h2-11,13,21H,1,12H2.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine has a molecular weight of 435.88 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine is sourced from PubChem (CID 11430498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).