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

C31H31N5O6S — CID 11767189

IUPAC4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1
InChIInChI=1S/C31H31N5O6S/c1-31(2,3)21-12-14-24(15-13-21)43(37,38)36-29-28(42-23-9-7-8-22(18-23)39-4)30(34-20-33-29)41-17-16-40-27-19-32-25-10-5-6-11-26(25)35-27/h5-15,18-20H,16-17H2,1-4H3,(H,33,34,36)
InChIKeyCCIPROAWVACJRF-UHFFFAOYSA-N
MW601.69 g/mol
LogP5.78
Rot. Bonds11

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

4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11767189) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID11767189
Molecular FormulaC31H31N5O6S
Molecular Weight601.69 g/mol
Exact Mass601.20
IUPAC Name4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1
InChIInChI=1S/C31H31N5O6S/c1-31(2,3)21-12-14-24(15-13-21)43(37,38)36-29-28(42-23-9-7-8-22(18-23)39-4)30(34-20-33-29)41-17-16-40-27-19-32-25-10-5-6-11-26(25)35-27/h5-15,18-20H,16-17H2,1-4H3,(H,33,34,36)
InChIKeyCCIPROAWVACJRF-UHFFFAOYSA-N
XLogP5.78
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.78
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-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide (CID 11767189) is 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is CCIPROAWVACJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-31(2,3)21-12-14-24(15-13-21)43(37,38)36-29-28(42-23-9-7-8-22(18-23)39-4)30(34-20-33-29)41-17-16-40-27-19-32-25-10-5-6-11-26(25)35-27/h5-15,18-20H,16-17H2,1-4H3,(H,33,34,36).
What are the key properties of 4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 601.69 g/mol, XLogP of 5.78, 11 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-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11767189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).