1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde

C16H10ClFN2O3S — CID 164883787

IUPAC1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H10ClFN2O3S/c17-12-3-5-13(6-4-12)24(22,23)20-9-11(10-21)8-15(20)14-2-1-7-19-16(14)18/h1-10H
InChIKeyKJPTYPXVJXRUBB-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.39
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde

1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde (PubChem CID 164883787) has the molecular formula C16H10ClFN2O3S and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde
PubChem CID164883787
Molecular FormulaC16H10ClFN2O3S
Molecular Weight364.79 g/mol
Exact Mass364.01
IUPAC Name1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H10ClFN2O3S/c17-12-3-5-13(6-4-12)24(22,23)20-9-11(10-21)8-15(20)14-2-1-7-19-16(14)18/h1-10H
InChIKeyKJPTYPXVJXRUBB-UHFFFAOYSA-N
XLogP3.39
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde (CID 164883787) is 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde is O=Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde?
The InChIKey is KJPTYPXVJXRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3S/c17-12-3-5-13(6-4-12)24(22,23)20-9-11(10-21)8-15(20)14-2-1-7-19-16(14)18/h1-10H.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde?
1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde has a molecular weight of 364.79 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 164883787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).