5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine

C21H27NO2S — CID 87755269

IUPAC5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine
SMILESC=CCC1=c2ccccc2=C2CCCC=C2N1S(=O)(=O)CCCCC
InChIInChI=1S/C21H27NO2S/c1-3-5-10-16-25(23,24)22-20(11-4-2)18-13-7-6-12-17(18)19-14-8-9-15-21(19)22/h4,6-7,12-13,15H,2-3,5,8-11,14,16H2,1H3
InChIKeyHDWNQQCVKAWTJI-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.42
Rot. Bonds7

About 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine

5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine (PubChem CID 87755269) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine.

Molecular Properties

Compound Name5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine
PubChem CID87755269
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine
SMILESC=CCC1=c2ccccc2=C2CCCC=C2N1S(=O)(=O)CCCCC
InChIInChI=1S/C21H27NO2S/c1-3-5-10-16-25(23,24)22-20(11-4-2)18-13-7-6-12-17(18)19-14-8-9-15-21(19)22/h4,6-7,12-13,15H,2-3,5,8-11,14,16H2,1H3
InChIKeyHDWNQQCVKAWTJI-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine?
The IUPAC name of 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine (CID 87755269) is 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine.
What is the SMILES notation for 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine?
The canonical SMILES for 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine is C=CCC1=c2ccccc2=C2CCCC=C2N1S(=O)(=O)CCCCC.
What is the InChIKey of 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine?
The InChIKey is HDWNQQCVKAWTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-3-5-10-16-25(23,24)22-20(11-4-2)18-13-7-6-12-17(18)19-14-8-9-15-21(19)22/h4,6-7,12-13,15H,2-3,5,8-11,14,16H2,1H3.
What are the key properties of 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine?
5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine has a molecular weight of 357.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfonyl-6-prop-2-enyl-2,3-dihydro-1H-phenanthridine is sourced from PubChem (CID 87755269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).