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

C21H13Cl2F2NO4S — CID 23114599

IUPAC(E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cn1
InChIInChI=1S/C21H13Cl2F2NO4S/c22-12-1-5-15(6-2-12)31(29,30)21(17-9-13(24)3-7-19(17)25)16-10-14(4-8-20(27)28)26-11-18(16)23/h1-11,21H,(H,27,28)/b8-4+
InChIKeyYVMSNPJVWTWFJK-XBXARRHUSA-N
MW484.31 g/mol
LogP5.33
Rot. Bonds6

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

(E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 23114599) has the molecular formula C21H13Cl2F2NO4S and a molecular weight of 484.31 g/mol. Its IUPAC name is (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID23114599
Molecular FormulaC21H13Cl2F2NO4S
Molecular Weight484.31 g/mol
Exact Mass482.99
IUPAC Name(E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cn1
InChIInChI=1S/C21H13Cl2F2NO4S/c22-12-1-5-15(6-2-12)31(29,30)21(17-9-13(24)3-7-19(17)25)16-10-14(4-8-20(27)28)26-11-18(16)23/h1-11,21H,(H,27,28)/b8-4+
InChIKeyYVMSNPJVWTWFJK-XBXARRHUSA-N
XLogP5.33
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid (CID 23114599) is (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)cn1.
What is the InChIKey of (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is YVMSNPJVWTWFJK-XBXARRHUSA-N. The full InChI is InChI=1S/C21H13Cl2F2NO4S/c22-12-1-5-15(6-2-12)31(29,30)21(17-9-13(24)3-7-19(17)25)16-10-14(4-8-20(27)28)26-11-18(16)23/h1-11,21H,(H,27,28)/b8-4+.
What are the key properties of (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 484.31 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 23114599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).