4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide

C24H30BrN3O8S — CID 88741391

IUPAC4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C24H30BrN3O8S/c1-3-11-27(12-4-2)37(34,35)17-7-5-15(6-8-17)20(30)21(31)22-18(29)13-19(36-22)28-14-16(9-10-25)23(32)26-24(28)33/h5-10,14,18-19,21-22,29,31H,3-4,11-13H2,1-2H3,(H,26,32,33)/b10-9+/t18-,19+,21?,22-/m0/s1
InChIKeyDUMLDBVZJGSTEJ-ODIRTWKGSA-N
MW600.49 g/mol
LogP1.61
Rot. Bonds11

About 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide

4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 88741391) has the molecular formula C24H30BrN3O8S and a molecular weight of 600.49 g/mol. Its IUPAC name is 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide
PubChem CID88741391
Molecular FormulaC24H30BrN3O8S
Molecular Weight600.49 g/mol
Exact Mass599.09
IUPAC Name4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C24H30BrN3O8S/c1-3-11-27(12-4-2)37(34,35)17-7-5-15(6-8-17)20(30)21(31)22-18(29)13-19(36-22)28-14-16(9-10-25)23(32)26-24(28)33/h5-10,14,18-19,21-22,29,31H,3-4,11-13H2,1-2H3,(H,26,32,33)/b10-9+/t18-,19+,21?,22-/m0/s1
InChIKeyDUMLDBVZJGSTEJ-ODIRTWKGSA-N
XLogP1.61
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.49
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide with MolForge

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Related Compounds

[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate
CID 88740157
[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate
CID 88740084
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494
5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18634666
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 6320071
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide (CID 88741391) is 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is DUMLDBVZJGSTEJ-ODIRTWKGSA-N. The full InChI is InChI=1S/C24H30BrN3O8S/c1-3-11-27(12-4-2)37(34,35)17-7-5-15(6-8-17)20(30)21(31)22-18(29)13-19(36-22)28-14-16(9-10-25)23(32)26-24(28)33/h5-10,14,18-19,21-22,29,31H,3-4,11-13H2,1-2H3,(H,26,32,33)/b10-9+/t18-,19+,21?,22-/m0/s1.
What are the key properties of 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide?
4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 600.49 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 88741391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).