N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide

C17H19N3O6S — CID 170175625

IUPACN-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide
SMILESCC1(S(=O)(=O)Nc2ncnc(OCCO)c2-c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N3O6S/c1-17(4-5-17)27(22,23)20-15-14(16(19-9-18-15)24-7-6-21)11-2-3-12-13(8-11)26-10-25-12/h2-3,8-9,21H,4-7,10H2,1H3,(H,18,19,20)
InChIKeyLUBJQRMDVKBEMY-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.54
Rot. Bonds7

About N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide

N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide (PubChem CID 170175625) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide
PubChem CID170175625
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide
SMILESCC1(S(=O)(=O)Nc2ncnc(OCCO)c2-c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N3O6S/c1-17(4-5-17)27(22,23)20-15-14(16(19-9-18-15)24-7-6-21)11-2-3-12-13(8-11)26-10-25-12/h2-3,8-9,21H,4-7,10H2,1H3,(H,18,19,20)
InChIKeyLUBJQRMDVKBEMY-UHFFFAOYSA-N
XLogP1.54
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
CID 155171972
5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine
CID 163661146
N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide
CID 170175587
N-[5-(1,3-benzodioxol-5-yl)-6-(2-imidazo[1,2-b]pyridazin-6-yloxyethoxy)pyrimidin-4-yl]cyclopropanesulfonamide
CID 170175593
3-[[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoyl]-2-methyl-N-oxocyclobut-2-ene-1-carboxamide
CID 170175639
N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19095801
3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide
CID 170175649
ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate
CID 22281989
(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
CID 167280910
2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
CID 131728612
5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(2-methylsulfonylethylsulfamoyl)pyrimidin-4-amine;5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(2-propoxyethylsulfamoyl)pyrimidin-4-amine;6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methoxyethylsulfamoyl)pyrimidin-4-amine;6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2,3-dihydro-1-benzofuran-5-yl)-N-(propylsulfamoyl)pyrimidin-4-amine;N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2,3-dihydro-1-benzofuran-6-yl)pyrimidin-4-yl]-6-azaspiro[2.5]octane-6-sulfonamide
CID 159068025
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide (CID 170175625) is N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide is CC1(S(=O)(=O)Nc2ncnc(OCCO)c2-c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
The InChIKey is LUBJQRMDVKBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-17(4-5-17)27(22,23)20-15-14(16(19-9-18-15)24-7-6-21)11-2-3-12-13(8-11)26-10-25-12/h2-3,8-9,21H,4-7,10H2,1H3,(H,18,19,20).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide has a molecular weight of 393.42 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 170175625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).