4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

C31H31N5O6S2 — CID 19689481

IUPAC4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(-c2cccs2)cn1
InChIInChI=1S/C31H31N5O6S2/c1-31(2,3)22-11-13-23(14-12-22)44(37,38)36-28-27(42-25-9-6-5-8-24(25)39-4)29(35-20-34-28)40-15-16-41-30-32-18-21(19-33-30)26-10-7-17-43-26/h5-14,17-20H,15-16H2,1-4H3,(H,34,35,36)
InChIKeyBVMUFTHINVWJIH-UHFFFAOYSA-N
MW633.75 g/mol
LogP6.35
Rot. Bonds12

About 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19689481) has the molecular formula C31H31N5O6S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID19689481
Molecular FormulaC31H31N5O6S2
Molecular Weight633.75 g/mol
Exact Mass633.17
IUPAC Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(-c2cccs2)cn1
InChIInChI=1S/C31H31N5O6S2/c1-31(2,3)22-11-13-23(14-12-22)44(37,38)36-28-27(42-25-9-6-5-8-24(25)39-4)29(35-20-34-28)40-15-16-41-30-32-18-21(19-33-30)26-10-7-17-43-26/h5-14,17-20H,15-16H2,1-4H3,(H,34,35,36)
InChIKeyBVMUFTHINVWJIH-UHFFFAOYSA-N
XLogP6.35
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 56.35
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 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 19689481) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(-c2cccs2)cn1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is BVMUFTHINVWJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S2/c1-31(2,3)22-11-13-23(14-12-22)44(37,38)36-28-27(42-25-9-6-5-8-24(25)39-4)29(35-20-34-28)40-15-16-41-30-32-18-21(19-33-30)26-10-7-17-43-26/h5-14,17-20H,15-16H2,1-4H3,(H,34,35,36).
What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 633.75 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19689481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).