N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide

C21H24ClN5O6S2 — CID 10218267

IUPACN-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1Oc1cc(OC)ccc1Cl
InChIInChI=1S/C21H24ClN5O6S2/c1-4-9-35(28,29)27-19-18(33-17-10-14(30-2)5-6-16(17)22)20(26-13-25-19)31-7-8-32-21-23-11-15(34-3)12-24-21/h5-6,10-13H,4,7-9H2,1-3H3,(H,25,26,27)
InChIKeyXPDOBCREVDGWNE-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.05
Rot. Bonds13

About N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide

N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide (PubChem CID 10218267) has the molecular formula C21H24ClN5O6S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
PubChem CID10218267
Molecular FormulaC21H24ClN5O6S2
Molecular Weight542.04 g/mol
Exact Mass541.09
IUPAC NameN-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1Oc1cc(OC)ccc1Cl
InChIInChI=1S/C21H24ClN5O6S2/c1-4-9-35(28,29)27-19-18(33-17-10-14(30-2)5-6-16(17)22)20(26-13-25-19)31-7-8-32-21-23-11-15(34-3)12-24-21/h5-6,10-13H,4,7-9H2,1-3H3,(H,25,26,27)
InChIKeyXPDOBCREVDGWNE-UHFFFAOYSA-N
XLogP4.05
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide (CID 10218267) is N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1Oc1cc(OC)ccc1Cl.
What is the InChIKey of N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
The InChIKey is XPDOBCREVDGWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O6S2/c1-4-9-35(28,29)27-19-18(33-17-10-14(30-2)5-6-16(17)22)20(26-13-25-19)31-7-8-32-21-23-11-15(34-3)12-24-21/h5-6,10-13H,4,7-9H2,1-3H3,(H,25,26,27).
What are the key properties of N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide has a molecular weight of 542.04 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-5-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 10218267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).