3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one

C17H21NO3S — CID 56974453

IUPAC3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one
SMILESC=CCC1CCc2cc(S(=O)(=O)C3CCNC3=O)ccc2C1
InChIInChI=1S/C17H21NO3S/c1-2-3-12-4-5-14-11-15(7-6-13(14)10-12)22(20,21)16-8-9-18-17(16)19/h2,6-7,11-12,16H,1,3-5,8-10H2,(H,18,19)
InChIKeyJDIRQQKWVSBQPG-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.03
Rot. Bonds4

About 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one

3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one (PubChem CID 56974453) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one
PubChem CID56974453
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one
SMILESC=CCC1CCc2cc(S(=O)(=O)C3CCNC3=O)ccc2C1
InChIInChI=1S/C17H21NO3S/c1-2-3-12-4-5-14-11-15(7-6-13(14)10-12)22(20,21)16-8-9-18-17(16)19/h2,6-7,11-12,16H,1,3-5,8-10H2,(H,18,19)
InChIKeyJDIRQQKWVSBQPG-UHFFFAOYSA-N
XLogP2.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one?
The IUPAC name of 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one (CID 56974453) is 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one is C=CCC1CCc2cc(S(=O)(=O)C3CCNC3=O)ccc2C1.
What is the InChIKey of 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one?
The InChIKey is JDIRQQKWVSBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-3-12-4-5-14-11-15(7-6-13(14)10-12)22(20,21)16-8-9-18-17(16)19/h2,6-7,11-12,16H,1,3-5,8-10H2,(H,18,19).
What are the key properties of 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one?
3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one has a molecular weight of 319.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]pyrrolidin-2-one is sourced from PubChem (CID 56974453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).