3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine

C26H23NO2S — CID 174601406

IUPAC3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine
SMILESO=S(=O)(CC=Cc1cccnc1)C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C26H23NO2S/c28-30(29,17-5-7-19-6-4-16-27-18-19)26-11-3-10-22-24-13-12-20-8-1-2-9-21(20)23(24)14-15-25(22)26/h1-2,4-9,11,14-16,18H,3,10,12-13,17H2
InChIKeyMWKXAKYCYQLQDX-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.26
Rot. Bonds4

About 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine

3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine (PubChem CID 174601406) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine.

Molecular Properties

Compound Name3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine
PubChem CID174601406
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine
SMILESO=S(=O)(CC=Cc1cccnc1)C1=CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C26H23NO2S/c28-30(29,17-5-7-19-6-4-16-27-18-19)26-11-3-10-22-24-13-12-20-8-1-2-9-21(20)23(24)14-15-25(22)26/h1-2,4-9,11,14-16,18H,3,10,12-13,17H2
InChIKeyMWKXAKYCYQLQDX-UHFFFAOYSA-N
XLogP5.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
CID 174586165
1-[3-[2-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
CID 174586170
7-pyridin-3-yl-2-(3,4,5,6-tetrahydrochrysen-1-yl)-2H-azepine
CID 174357756
2-(3,4,5,6-tetrahydrochrysen-1-ylmethyl)isoindole-1,3-dione
CID 174304222
3,4-dihydronaphthalene-1-sulfonyl chloride
CID 54105806
3-[(Z)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]pyridine
CID 6539762
isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
CID 175314478
5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrole-3-carbaldehyde
CID 174568427
5,6-dihydrobenzo[f]isoquinoline
CID 14566470
3-[(E)-2-[3,5-bis[(E)-2-pyridin-3-ylethenyl]phenyl]ethenyl]pyridine
CID 175663425
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
4-pyridin-3-ylbut-3-enoic acid
CID 439

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine?
The IUPAC name of 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine (CID 174601406) is 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine.
What is the SMILES notation for 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine?
The canonical SMILES for 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine is O=S(=O)(CC=Cc1cccnc1)C1=CCCc2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine?
The InChIKey is MWKXAKYCYQLQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c28-30(29,17-5-7-19-6-4-16-27-18-19)26-11-3-10-22-24-13-12-20-8-1-2-9-21(20)23(24)14-15-25(22)26/h1-2,4-9,11,14-16,18H,3,10,12-13,17H2.
What are the key properties of 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine?
3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine has a molecular weight of 413.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,5,6-tetrahydrochrysen-1-ylsulfonyl)prop-1-enyl]pyridine is sourced from PubChem (CID 174601406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).