1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde

C19H15ClN2O3S — CID 174553623

IUPAC1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(S(=O)(=O)CC=Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C19H15ClN2O3S/c20-19-9-8-15(12-21-19)5-4-10-26(24,25)22-13-16(14-23)11-18(22)17-6-2-1-3-7-17/h1-9,11-14H,10H2
InChIKeyDJNISUWJCJUERV-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.91
Rot. Bonds6

About 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde

1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde (PubChem CID 174553623) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde
PubChem CID174553623
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2)n(S(=O)(=O)CC=Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C19H15ClN2O3S/c20-19-9-8-15(12-21-19)5-4-10-26(24,25)22-13-16(14-23)11-18(22)17-6-2-1-3-7-17/h1-9,11-14H,10H2
InChIKeyDJNISUWJCJUERV-UHFFFAOYSA-N
XLogP3.91
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.91
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-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde (CID 174553623) is 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde is O=Cc1cc(-c2ccccc2)n(S(=O)(=O)CC=Cc2ccc(Cl)nc2)c1.
What is the InChIKey of 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde?
The InChIKey is DJNISUWJCJUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-19-9-8-15(12-21-19)5-4-10-26(24,25)22-13-16(14-23)11-18(22)17-6-2-1-3-7-17/h1-9,11-14H,10H2.
What are the key properties of 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde?
1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde has a molecular weight of 386.86 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 174553623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).