(E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid

C21H14ClF2NO4S — CID 23114614

IUPAC(E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H14ClF2NO4S/c22-14-3-6-16(7-4-14)30(28,29)21(17-11-15(23)5-8-18(17)24)19-9-1-13(12-25-19)2-10-20(26)27/h1-12,21H,(H,26,27)/b10-2+
InChIKeyWKMGTFJMUMZTBU-WTDSWWLTSA-N
MW449.86 g/mol
LogP4.67
Rot. Bonds6

About (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 23114614) has the molecular formula C21H14ClF2NO4S and a molecular weight of 449.86 g/mol. Its IUPAC name is (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID23114614
Molecular FormulaC21H14ClF2NO4S
Molecular Weight449.86 g/mol
Exact Mass449.03
IUPAC Name(E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H14ClF2NO4S/c22-14-3-6-16(7-4-14)30(28,29)21(17-11-15(23)5-8-18(17)24)19-9-1-13(12-25-19)2-10-20(26)27/h1-12,21H,(H,26,27)/b10-2+
InChIKeyWKMGTFJMUMZTBU-WTDSWWLTSA-N
XLogP4.67
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(2-chloro-4-fluorostyryl)-5-(2-fluorophenylsulfonyl)pyridine
CID 44439379
Methyl 3-{[3-(4-chlorobenzenesulfonyl)-6-fluoroquinolin-4-YL]sulfanyl}propanoate
CID 22425092
[6-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid
CID 18757071
2-[(4-Chlorophenylsulfonyl)-(2,5-difluorophenyl)methyl]-5-(hydroxymethyl)pyridine
CID 23028588
3-[2-[(4-Chlorophenyl)sulfonyl]-2-(2,5-difluorophenyl)ethyl]pyridine
CID 23028593
2-[(4-Chlorobenzene-1-sulfonyl)(2,5-difluorophenyl)methyl]pyridine
CID 23028676
2-[1-(4-Chlorophenylsulfonyl)-1-(2,5-difluorophenyl)ethyl]-5-methylpyridine
CID 23028709
3-(4-Chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]pyridine
CID 23028796
(E)-2-[(4-chlorophenylsulfonyl)(2,5-difluorophenyl)methyl]-6-(2-pyridin-2-ylvinyl)pyridine
CID 23114544
4-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carbaldehyde
CID 23114546
4-[(4-Chlorophenylsulfonyl)-(2,5-difluorophenyl)methyl]pyridin-N-oxide
CID 23114554
3-[5-Chloro-4-[(2,5-difluorophenyl)(4-trifluoromethylphenylsulfonyl)methyl]pyridin-2-yl]propionic acid
CID 23114555

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid (CID 23114614) is (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WKMGTFJMUMZTBU-WTDSWWLTSA-N. The full InChI is InChI=1S/C21H14ClF2NO4S/c22-14-3-6-16(7-4-14)30(28,29)21(17-11-15(23)5-8-18(17)24)19-9-1-13(12-25-19)2-10-20(26)27/h1-12,21H,(H,26,27)/b10-2+.
What are the key properties of (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 449.86 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 23114614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).