4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

C37H37N5O7S — CID 10233725

IUPAC4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(COCC#CCOc2nc(-c3ncccn3)nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2ccccc2OC)c1
InChIInChI=1S/C37H37N5O7S/c1-37(2,3)27-16-18-29(19-17-27)50(43,44)42-33-32(49-31-15-7-6-14-30(31)46-5)36(41-35(40-33)34-38-20-11-21-39-34)48-23-9-8-22-47-25-26-12-10-13-28(24-26)45-4/h6-7,10-21,24H,22-23,25H2,1-5H3,(H,40,41,42)
InChIKeyBOZRZLSGKYKORK-UHFFFAOYSA-N
MW695.80 g/mol
LogP6.44
Rot. Bonds13

About 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10233725) has the molecular formula C37H37N5O7S and a molecular weight of 695.80 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID10233725
Molecular FormulaC37H37N5O7S
Molecular Weight695.80 g/mol
Exact Mass695.24
IUPAC Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(COCC#CCOc2nc(-c3ncccn3)nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2ccccc2OC)c1
InChIInChI=1S/C37H37N5O7S/c1-37(2,3)27-16-18-29(19-17-27)50(43,44)42-33-32(49-31-15-7-6-14-30(31)46-5)36(41-35(40-33)34-38-20-11-21-39-34)48-23-9-8-22-47-25-26-12-10-13-28(24-26)45-4/h6-7,10-21,24H,22-23,25H2,1-5H3,(H,40,41,42)
InChIKeyBOZRZLSGKYKORK-UHFFFAOYSA-N
XLogP6.44
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.80
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 10233725) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is COc1cccc(COCC#CCOc2nc(-c3ncccn3)nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2ccccc2OC)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is BOZRZLSGKYKORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O7S/c1-37(2,3)27-16-18-29(19-17-27)50(43,44)42-33-32(49-31-15-7-6-14-30(31)46-5)36(41-35(40-33)34-38-20-11-21-39-34)48-23-9-8-22-47-25-26-12-10-13-28(24-26)45-4/h6-7,10-21,24H,22-23,25H2,1-5H3,(H,40,41,42).
What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 695.80 g/mol, XLogP of 6.44, 13 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-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).