3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide

C20H22N4O4S — CID 11502516

IUPAC3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(CCNc2cc(-c3cccc(S(N)(=O)=O)c3)nc(OC)n2)cc1
InChIInChI=1S/C20H22N4O4S/c1-27-16-8-6-14(7-9-16)10-11-22-19-13-18(23-20(24-19)28-2)15-4-3-5-17(12-15)29(21,25)26/h3-9,12-13H,10-11H2,1-2H3,(H2,21,25,26)(H,22,23,24)
InChIKeySNQFYTGSLPIDJG-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.46
Rot. Bonds8

About 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide

3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11502516) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID11502516
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(CCNc2cc(-c3cccc(S(N)(=O)=O)c3)nc(OC)n2)cc1
InChIInChI=1S/C20H22N4O4S/c1-27-16-8-6-14(7-9-16)10-11-22-19-13-18(23-20(24-19)28-2)15-4-3-5-17(12-15)29(21,25)26/h3-9,12-13H,10-11H2,1-2H3,(H2,21,25,26)(H,22,23,24)
InChIKeySNQFYTGSLPIDJG-UHFFFAOYSA-N
XLogP2.46
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide (CID 11502516) is 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide is COc1ccc(CCNc2cc(-c3cccc(S(N)(=O)=O)c3)nc(OC)n2)cc1.
What is the InChIKey of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is SNQFYTGSLPIDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-16-8-6-14(7-9-16)10-11-22-19-13-18(23-20(24-19)28-2)15-4-3-5-17(12-15)29(21,25)26/h3-9,12-13H,10-11H2,1-2H3,(H2,21,25,26)(H,22,23,24).
What are the key properties of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide?
3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11502516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).