N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C23H25N3O7S — CID 19095801

IUPACN-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H25N3O7S/c1-23(2,3)15-4-7-17(8-5-15)34(28,29)26-21-20(22(25-13-24-21)30-11-10-27)33-16-6-9-18-19(12-16)32-14-31-18/h4-9,12-13,27H,10-11,14H2,1-3H3,(H,24,25,26)
InChIKeyRMIHITTUDAUWJG-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.47
Rot. Bonds8

About N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 19095801) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID19095801
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC NameN-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H25N3O7S/c1-23(2,3)15-4-7-17(8-5-15)34(28,29)26-21-20(22(25-13-24-21)30-11-10-27)33-16-6-9-18-19(12-16)32-14-31-18/h4-9,12-13,27H,10-11,14H2,1-3H3,(H,24,25,26)
InChIKeyRMIHITTUDAUWJG-UHFFFAOYSA-N
XLogP3.47
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-tert-butyl-N-[6-(4-hydroxybutoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 10994718
CID 67849083
CID 67849083
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 19689501
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 11767189
2-[4-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]ethyl acetate
CID 54138700
ethyl 2-[4-[[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1-methylpyrazol-5-yl]sulfamoyl]phenyl]-2-methylpropanoate
CID 22281989
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545
2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl pyridin-2-ylmethyl carbonate
CID 139648797
N-[5-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide
CID 170175625
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid
CID 57025505
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 19095801) is N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is RMIHITTUDAUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-23(2,3)15-4-7-17(8-5-15)34(28,29)26-21-20(22(25-13-24-21)30-11-10-27)33-16-6-9-18-19(12-16)32-14-31-18/h4-9,12-13,27H,10-11,14H2,1-3H3,(H,24,25,26).
What are the key properties of N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 487.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yloxy)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 19095801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).