N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide

C21H28FN3O4S — CID 140795485

IUPACN-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCCCC/C(O)=C(\O)c1c(-c2ccc(F)cc2)nc(NS(=O)(=O)CC)nc1C(C)C
InChIInChI=1S/C21H28FN3O4S/c1-5-7-8-16(26)20(27)17-18(13(3)4)23-21(25-30(28,29)6-2)24-19(17)14-9-11-15(22)12-10-14/h9-13,26-27H,5-8H2,1-4H3,(H,23,24,25)/b20-16+
InChIKeyDIPFPFIIICRJAU-CAPFRKAQSA-N
MW437.54 g/mol
LogP5.14
Rot. Bonds9

About N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide

N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (PubChem CID 140795485) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
PubChem CID140795485
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC NameN-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCCCC/C(O)=C(\O)c1c(-c2ccc(F)cc2)nc(NS(=O)(=O)CC)nc1C(C)C
InChIInChI=1S/C21H28FN3O4S/c1-5-7-8-16(26)20(27)17-18(13(3)4)23-21(25-30(28,29)6-2)24-19(17)14-9-11-15(22)12-10-14/h9-13,26-27H,5-8H2,1-4H3,(H,23,24,25)/b20-16+
InChIKeyDIPFPFIIICRJAU-CAPFRKAQSA-N
XLogP5.14
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium
CID 87105293
tributyl-[[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium;2,2,2-trifluoroacetate
CID 67240949
tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 91491069
N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
CID 123610035
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
CID 19784633
methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 24865513
N-(5-butyl-4-propan-2-ylpyrimidin-2-yl)ethanesulfonamide
CID 126704001
1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
CID 90991861
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 143766010
N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide
CID 78017556
methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
CID 141456297
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 45038891

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (CID 140795485) is N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is CCCC/C(O)=C(\O)c1c(-c2ccc(F)cc2)nc(NS(=O)(=O)CC)nc1C(C)C.
What is the InChIKey of N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The InChIKey is DIPFPFIIICRJAU-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H28FN3O4S/c1-5-7-8-16(26)20(27)17-18(13(3)4)23-21(25-30(28,29)6-2)24-19(17)14-9-11-15(22)12-10-14/h9-13,26-27H,5-8H2,1-4H3,(H,23,24,25)/b20-16+.
What are the key properties of N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 140795485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).