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

C23H26ClN3O5S — CID 19934743

IUPAC4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C)nc2OC)c1
InChIInChI=1S/C23H26ClN3O5S/c1-14-25-21(27-33(28,29)17-10-7-15(8-11-17)23(2,3)4)20(22(26-14)31-6)32-19-13-16(30-5)9-12-18(19)24/h7-13H,1-6H3,(H,25,26,27)
InChIKeyVKFZJTKODAYTIP-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.35
Rot. Bonds7

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

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 19934743) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
PubChem CID19934743
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C)nc2OC)c1
InChIInChI=1S/C23H26ClN3O5S/c1-14-25-21(27-33(28,29)17-10-7-15(8-11-17)23(2,3)4)20(22(26-14)31-6)32-19-13-16(30-5)9-12-18(19)24/h7-13H,1-6H3,(H,25,26,27)
InChIKeyVKFZJTKODAYTIP-UHFFFAOYSA-N
XLogP5.35
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.35
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-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide (CID 19934743) is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C)nc2OC)c1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is VKFZJTKODAYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-14-25-21(27-33(28,29)17-10-7-15(8-11-17)23(2,3)4)20(22(26-14)31-6)32-19-13-16(30-5)9-12-18(19)24/h7-13H,1-6H3,(H,25,26,27).
What are the key properties of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 492.00 g/mol, XLogP of 5.35, 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-[5-(2-chloro-5-methoxyphenoxy)-6-methoxy-2-methylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19934743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).