3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline

C17H11BrClNO2S — CID 162400497

IUPAC3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline
SMILESO=S(=O)(/C(Br)=C/c1cc2ccccc2nc1Cl)c1ccccc1
InChIInChI=1S/C17H11BrClNO2S/c18-16(23(21,22)14-7-2-1-3-8-14)11-13-10-12-6-4-5-9-15(12)20-17(13)19/h1-11H/b16-11+
InChIKeyVNQHSPCBPDDHNI-LFIBNONCSA-N
MW408.70 g/mol
LogP5.06
Rot. Bonds3

About 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline

3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline (PubChem CID 162400497) has the molecular formula C17H11BrClNO2S and a molecular weight of 408.70 g/mol. Its IUPAC name is 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline.

Molecular Properties

Compound Name3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline
PubChem CID162400497
Molecular FormulaC17H11BrClNO2S
Molecular Weight408.70 g/mol
Exact Mass406.94
IUPAC Name3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline
SMILESO=S(=O)(/C(Br)=C/c1cc2ccccc2nc1Cl)c1ccccc1
InChIInChI=1S/C17H11BrClNO2S/c18-16(23(21,22)14-7-2-1-3-8-14)11-13-10-12-6-4-5-9-15(12)20-17(13)19/h1-11H/b16-11+
InChIKeyVNQHSPCBPDDHNI-LFIBNONCSA-N
XLogP5.06
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline?
The IUPAC name of 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline (CID 162400497) is 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline.
What is the SMILES notation for 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline?
The canonical SMILES for 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline is O=S(=O)(/C(Br)=C/c1cc2ccccc2nc1Cl)c1ccccc1.
What is the InChIKey of 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline?
The InChIKey is VNQHSPCBPDDHNI-LFIBNONCSA-N. The full InChI is InChI=1S/C17H11BrClNO2S/c18-16(23(21,22)14-7-2-1-3-8-14)11-13-10-12-6-4-5-9-15(12)20-17(13)19/h1-11H/b16-11+.
What are the key properties of 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline?
3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline has a molecular weight of 408.70 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-chloroquinoline is sourced from PubChem (CID 162400497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).