N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide

C25H22ClN5O4S — CID 54463555

IUPACN-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide
SMILESCCC(=Cc1ccccc1)S(=O)(=O)Nc1nc(-c2ncccn2)nc(Cl)c1Oc1ccccc1OC
InChIInChI=1S/C25H22ClN5O4S/c1-3-18(16-17-10-5-4-6-11-17)36(32,33)31-23-21(35-20-13-8-7-12-19(20)34-2)22(26)29-25(30-23)24-27-14-9-15-28-24/h4-16H,3H2,1-2H3,(H,29,30,31)
InChIKeyXDHFGNGGSDVYOA-UHFFFAOYSA-N
MW524.00 g/mol
LogP5.58
Rot. Bonds9

About N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide

N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide (PubChem CID 54463555) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide
PubChem CID54463555
Molecular FormulaC25H22ClN5O4S
Molecular Weight524.00 g/mol
Exact Mass523.11
IUPAC NameN-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide
SMILESCCC(=Cc1ccccc1)S(=O)(=O)Nc1nc(-c2ncccn2)nc(Cl)c1Oc1ccccc1OC
InChIInChI=1S/C25H22ClN5O4S/c1-3-18(16-17-10-5-4-6-11-17)36(32,33)31-23-21(35-20-13-8-7-12-19(20)34-2)22(26)29-25(30-23)24-27-14-9-15-28-24/h4-16H,3H2,1-2H3,(H,29,30,31)
InChIKeyXDHFGNGGSDVYOA-UHFFFAOYSA-N
XLogP5.58
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide?
The IUPAC name of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide (CID 54463555) is N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide.
What is the SMILES notation for N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide?
The canonical SMILES for N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide is CCC(=Cc1ccccc1)S(=O)(=O)Nc1nc(-c2ncccn2)nc(Cl)c1Oc1ccccc1OC.
What is the InChIKey of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide?
The InChIKey is XDHFGNGGSDVYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c1-3-18(16-17-10-5-4-6-11-17)36(32,33)31-23-21(35-20-13-8-7-12-19(20)34-2)22(26)29-25(30-23)24-27-14-9-15-28-24/h4-16H,3H2,1-2H3,(H,29,30,31).
What are the key properties of N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide?
N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide has a molecular weight of 524.00 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-1-phenylbut-1-ene-2-sulfonamide is sourced from PubChem (CID 54463555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).