1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione

C22H30N2O5S — CID 149387417

IUPAC1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CN1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O5S/c1-17(19-6-5-7-20(14-19)29-15-18-8-9-18)16-30(27,28)13-4-2-3-11-24-12-10-21(25)23-22(24)26/h2-3,5-7,14,17-18H,4,8-13,15-16H2,1H3,(H,23,25,26)/b3-2+/t17-/m0/s1
InChIKeyYMVYCIMLYRDVMQ-YATRRXNKSA-N
MW434.56 g/mol
LogP2.88
Rot. Bonds11

About 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione

1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione (PubChem CID 149387417) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
PubChem CID149387417
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CN1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O5S/c1-17(19-6-5-7-20(14-19)29-15-18-8-9-18)16-30(27,28)13-4-2-3-11-24-12-10-21(25)23-22(24)26/h2-3,5-7,14,17-18H,4,8-13,15-16H2,1H3,(H,23,25,26)/b3-2+/t17-/m0/s1
InChIKeyYMVYCIMLYRDVMQ-YATRRXNKSA-N
XLogP2.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione (CID 149387417) is 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione is C[C@@H](CS(=O)(=O)CC/C=C/CN1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is YMVYCIMLYRDVMQ-YATRRXNKSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-17(19-6-5-7-20(14-19)29-15-18-8-9-18)16-30(27,28)13-4-2-3-11-24-12-10-21(25)23-22(24)26/h2-3,5-7,14,17-18H,4,8-13,15-16H2,1H3,(H,23,25,26)/b3-2+/t17-/m0/s1.
What are the key properties of 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione?
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 434.56 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 149387417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).