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

C22H16ClF2NO4S — CID 23114645

IUPACmethyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H16ClF2NO4S/c1-30-21(27)11-3-14-2-10-20(26-13-14)22(18-12-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h2-13,22H,1H3/b11-3+
InChIKeyCGGZZPLFNDTWCJ-QDEBKDIKSA-N
MW463.89 g/mol
LogP4.76
Rot. Bonds6

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

methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate (PubChem CID 23114645) has the molecular formula C22H16ClF2NO4S and a molecular weight of 463.89 g/mol. Its IUPAC name is methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate
PubChem CID23114645
Molecular FormulaC22H16ClF2NO4S
Molecular Weight463.89 g/mol
Exact Mass463.05
IUPAC Namemethyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H16ClF2NO4S/c1-30-21(27)11-3-14-2-10-20(26-13-14)22(18-12-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h2-13,22H,1H3/b11-3+
InChIKeyCGGZZPLFNDTWCJ-QDEBKDIKSA-N
XLogP4.76
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate (CID 23114645) is methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate?
The InChIKey is CGGZZPLFNDTWCJ-QDEBKDIKSA-N. The full InChI is InChI=1S/C22H16ClF2NO4S/c1-30-21(27)11-3-14-2-10-20(26-13-14)22(18-12-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h2-13,22H,1H3/b11-3+.
What are the key properties of methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate?
methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate has a molecular weight of 463.89 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 23114645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).