6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione

C21H26FN3O5S — CID 159156461

IUPAC6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/Cc1nc(=O)[nH]c(=O)[nH]1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H26FN3O5S/c1-14(16-8-9-17(22)18(11-16)30-12-15-6-7-15)13-31(28,29)10-4-2-3-5-19-23-20(26)25-21(27)24-19/h2-3,8-9,11,14-15H,4-7,10,12-13H2,1H3,(H2,23,24,25,26,27)/b3-2+/t14-/m0/s1
InChIKeyKJYKPNQIKXIAER-HSWBROFVSA-N
MW451.52 g/mol
LogP2.09
Rot. Bonds11

About 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione

6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione (PubChem CID 159156461) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione
PubChem CID159156461
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/Cc1nc(=O)[nH]c(=O)[nH]1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H26FN3O5S/c1-14(16-8-9-17(22)18(11-16)30-12-15-6-7-15)13-31(28,29)10-4-2-3-5-19-23-20(26)25-21(27)24-19/h2-3,8-9,11,14-15H,4-7,10,12-13H2,1H3,(H2,23,24,25,26,27)/b3-2+/t14-/m0/s1
InChIKeyKJYKPNQIKXIAER-HSWBROFVSA-N
XLogP2.09
TPSA121.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(1R)-1-[3-(2-bicyclo[1.1.0]butanylmethoxy)-4-fluorophenyl]ethyl]-5-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pent-3-ene-1-sulfonamide
CID 166839985
3-[(Z)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 152958004
3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 157126285
[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]methanamine
CID 158673497
7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
CID 157393300
2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
CID 161000824
1-[5-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]-1,3-oxazol-2-yl]imidazolidine-2,4-dione
CID 158649127
3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 147397736
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
1-[2-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]tetrazol-5-yl]imidazolidine-2,4-dione
CID 148909267
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 67022064
1-[[5-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]-1,3-oxazol-2-yl]methyl]imidazolidine-2,4-dione
CID 158017779

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione (CID 159156461) is 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione is C[C@@H](CS(=O)(=O)CC/C=C/Cc1nc(=O)[nH]c(=O)[nH]1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione?
The InChIKey is KJYKPNQIKXIAER-HSWBROFVSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-14(16-8-9-17(22)18(11-16)30-12-15-6-7-15)13-31(28,29)10-4-2-3-5-19-23-20(26)25-21(27)24-19/h2-3,8-9,11,14-15H,4-7,10,12-13H2,1H3,(H2,23,24,25,26,27)/b3-2+/t14-/m0/s1.
What are the key properties of 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione?
6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione has a molecular weight of 451.52 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 159156461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).