4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C28H36N4O7S2 — CID 18184228

IUPAC4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C28H36N4O7S2/c1-6-40(33,34)29-17-18-38-27-24(39-23-10-8-7-9-22(23)37-5)26(30-25(31-27)19-11-12-19)32-41(35,36)21-15-13-20(14-16-21)28(2,3)4/h7-10,13-16,19,29H,6,11-12,17-18H2,1-5H3,(H,30,31,32)
InChIKeyCHLXSJALJVYDID-UHFFFAOYSA-N
MW604.75 g/mol
LogP4.57
Rot. Bonds13

About 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 18184228) has the molecular formula C28H36N4O7S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID18184228
Molecular FormulaC28H36N4O7S2
Molecular Weight604.75 g/mol
Exact Mass604.20
IUPAC Name4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C28H36N4O7S2/c1-6-40(33,34)29-17-18-38-27-24(39-23-10-8-7-9-22(23)37-5)26(30-25(31-27)19-11-12-19)32-41(35,36)21-15-13-20(14-16-21)28(2,3)4/h7-10,13-16,19,29H,6,11-12,17-18H2,1-5H3,(H,30,31,32)
InChIKeyCHLXSJALJVYDID-UHFFFAOYSA-N
XLogP4.57
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 18184228) is 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC.
What is the InChIKey of 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is CHLXSJALJVYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7S2/c1-6-40(33,34)29-17-18-38-27-24(39-23-10-8-7-9-22(23)37-5)26(30-25(31-27)19-11-12-19)32-41(35,36)21-15-13-20(14-16-21)28(2,3)4/h7-10,13-16,19,29H,6,11-12,17-18H2,1-5H3,(H,30,31,32).
What are the key properties of 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 604.75 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 18184228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).