2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide

C22H25N3O6S — CID 19095692

IUPAC2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)Nc1ncnc(OCCO)c1Oc1ccc(C)cc1OC
InChIInChI=1S/C22H25N3O6S/c1-4-16-7-5-6-8-19(16)32(27,28)25-21-20(22(24-14-23-21)30-12-11-26)31-17-10-9-15(2)13-18(17)29-3/h5-10,13-14,26H,4,11-12H2,1-3H3,(H,23,24,25)
InChIKeyKVUJNXSGZHFSBB-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.32
Rot. Bonds10

About 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide

2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19095692) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID19095692
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)Nc1ncnc(OCCO)c1Oc1ccc(C)cc1OC
InChIInChI=1S/C22H25N3O6S/c1-4-16-7-5-6-8-19(16)32(27,28)25-21-20(22(24-14-23-21)30-12-11-26)31-17-10-9-15(2)13-18(17)29-3/h5-10,13-14,26H,4,11-12H2,1-3H3,(H,23,24,25)
InChIKeyKVUJNXSGZHFSBB-UHFFFAOYSA-N
XLogP3.32
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bosentan
CID 104865
Bosentan Monohydrate
CID 185462
Ro 46-2005
CID 122044
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-2-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 18931096
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 9871561
4-tert-Butyl-N-[6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-benzenesulfonamide
CID 10185233
4-tert-Butyl-N-[6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yl]-benzenesulfonamide
CID 10188517
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
CID 10218058
p-t-butyl-N-[6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-4-pyrimidinyl]benzenesulfonamide
CID 10983585
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-phenylpyrimidin-4-yl]benzenesulfonamide
CID 19095644
Hydroxybosentan
CID 6426755
N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxy-phenoxy]propyl]-4-methyl-benzenesulfonamide
CID 5271335

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 19095692) is 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide is CCc1ccccc1S(=O)(=O)Nc1ncnc(OCCO)c1Oc1ccc(C)cc1OC.
What is the InChIKey of 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is KVUJNXSGZHFSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-4-16-7-5-6-8-19(16)32(27,28)25-21-20(22(24-14-23-21)30-12-11-26)31-17-10-9-15(2)13-18(17)29-3/h5-10,13-14,26H,4,11-12H2,1-3H3,(H,23,24,25).
What are the key properties of 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide?
2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19095692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).