2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine

C18H15BrN2O2S — CID 11618305

IUPAC2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CC=C(C#Cc2ccccn2)CC1
InChIInChI=1S/C18H15BrN2O2S/c19-16-5-8-18(9-6-16)24(22,23)21-13-10-15(11-14-21)4-7-17-3-1-2-12-20-17/h1-3,5-6,8-10,12H,11,13-14H2
InChIKeyHMEVLPUHGYITTB-UHFFFAOYSA-N
MW403.30 g/mol
LogP3.22
Rot. Bonds2

About 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine

2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine (PubChem CID 11618305) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine
PubChem CID11618305
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CC=C(C#Cc2ccccn2)CC1
InChIInChI=1S/C18H15BrN2O2S/c19-16-5-8-18(9-6-16)24(22,23)21-13-10-15(11-14-21)4-7-17-3-1-2-12-20-17/h1-3,5-6,8-10,12H,11,13-14H2
InChIKeyHMEVLPUHGYITTB-UHFFFAOYSA-N
XLogP3.22
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine?
The IUPAC name of 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine (CID 11618305) is 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine is O=S(=O)(c1ccc(Br)cc1)N1CC=C(C#Cc2ccccn2)CC1.
What is the InChIKey of 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine?
The InChIKey is HMEVLPUHGYITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c19-16-5-8-18(9-6-16)24(22,23)21-13-10-15(11-14-21)4-7-17-3-1-2-12-20-17/h1-3,5-6,8-10,12H,11,13-14H2.
What are the key properties of 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine?
2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine has a molecular weight of 403.30 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethynyl]pyridine is sourced from PubChem (CID 11618305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).