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

C26H34N4O7S2 — CID 18184263

IUPAC4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCCS(=O)(=O)NCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C26H34N4O7S2/c1-7-38(31,32)27-16-17-36-25-23(37-22-11-9-8-10-21(22)35-6)24(28-18(2)29-25)30-39(33,34)20-14-12-19(13-15-20)26(3,4)5/h8-15,27H,7,16-17H2,1-6H3,(H,28,29,30)
InChIKeyINXHXQCGJCIVRM-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.00
Rot. Bonds12

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

4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 18184263) has the molecular formula C26H34N4O7S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
PubChem CID18184263
Molecular FormulaC26H34N4O7S2
Molecular Weight578.71 g/mol
Exact Mass578.19
IUPAC Name4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCCS(=O)(=O)NCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C26H34N4O7S2/c1-7-38(31,32)27-16-17-36-25-23(37-22-11-9-8-10-21(22)35-6)24(28-18(2)29-25)30-39(33,34)20-14-12-19(13-15-20)26(3,4)5/h8-15,27H,7,16-17H2,1-6H3,(H,28,29,30)
InChIKeyINXHXQCGJCIVRM-UHFFFAOYSA-N
XLogP4.00
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.00
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-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide (CID 18184263) is 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide is CCS(=O)(=O)NCCOc1nc(C)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC.
What is the InChIKey of 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is INXHXQCGJCIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7S2/c1-7-38(31,32)27-16-17-36-25-23(37-22-11-9-8-10-21(22)35-6)24(28-18(2)29-25)30-39(33,34)20-14-12-19(13-15-20)26(3,4)5/h8-15,27H,7,16-17H2,1-6H3,(H,28,29,30).
What are the key properties of 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 578.71 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 18184263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).