4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide

C25H24ClN3O4S2 — CID 19095805

IUPAC4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cccs2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24ClN3O4S2/c1-25(2,3)16-11-13-17(14-12-16)35(30,31)29-24-21(33-19-9-6-5-8-18(19)32-4)22(26)27-23(28-24)20-10-7-15-34-20/h5-15H,1-4H3,(H,27,28,29)
InChIKeyHDAQENIICKBGGO-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.76
Rot. Bonds7

About 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 19095805) has the molecular formula C25H24ClN3O4S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID19095805
Molecular FormulaC25H24ClN3O4S2
Molecular Weight530.07 g/mol
Exact Mass529.09
IUPAC Name4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cccs2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24ClN3O4S2/c1-25(2,3)16-11-13-17(14-12-16)35(30,31)29-24-21(33-19-9-6-5-8-18(19)32-4)22(26)27-23(28-24)20-10-7-15-34-20/h5-15H,1-4H3,(H,27,28,29)
InChIKeyHDAQENIICKBGGO-UHFFFAOYSA-N
XLogP6.76
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 19095805) is 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2cccs2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is HDAQENIICKBGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S2/c1-25(2,3)16-11-13-17(14-12-16)35(30,31)29-24-21(33-19-9-6-5-8-18(19)32-4)22(26)27-23(28-24)20-10-7-15-34-20/h5-15H,1-4H3,(H,27,28,29).
What are the key properties of 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 530.07 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19095805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).