4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

C33H33N5O6S — CID 19689501

IUPAC4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccc3)cn2)c1
InChIInChI=1S/C33H33N5O6S/c1-33(2,3)25-13-15-28(16-14-25)45(39,40)38-30-29(44-27-12-8-11-26(19-27)41-4)31(37-22-36-30)42-17-18-43-32-34-20-24(21-35-32)23-9-6-5-7-10-23/h5-16,19-22H,17-18H2,1-4H3,(H,36,37,38)
InChIKeyWBDZDEMLEDASKR-UHFFFAOYSA-N
MW627.72 g/mol
LogP6.29
Rot. Bonds12

About 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19689501) has the molecular formula C33H33N5O6S and a molecular weight of 627.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID19689501
Molecular FormulaC33H33N5O6S
Molecular Weight627.72 g/mol
Exact Mass627.22
IUPAC Name4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccc3)cn2)c1
InChIInChI=1S/C33H33N5O6S/c1-33(2,3)25-13-15-28(16-14-25)45(39,40)38-30-29(44-27-12-8-11-26(19-27)41-4)31(37-22-36-30)42-17-18-43-32-34-20-24(21-35-32)23-9-6-5-7-10-23/h5-16,19-22H,17-18H2,1-4H3,(H,36,37,38)
InChIKeyWBDZDEMLEDASKR-UHFFFAOYSA-N
XLogP6.29
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 19689501) is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccc3)cn2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is WBDZDEMLEDASKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6S/c1-33(2,3)25-13-15-28(16-14-25)45(39,40)38-30-29(44-27-12-8-11-26(19-27)41-4)31(37-22-36-30)42-17-18-43-32-34-20-24(21-35-32)23-9-6-5-7-10-23/h5-16,19-22H,17-18H2,1-4H3,(H,36,37,38).
What are the key properties of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 627.72 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-[2-(5-phenylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19689501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).