4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C17H12Cl2FN3O4S — CID 19095714

IUPAC4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(F)cc1Oc1c(Cl)ncnc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2FN3O4S/c1-26-13-7-4-11(20)8-14(13)27-15-16(19)21-9-22-17(15)23-28(24,25)12-5-2-10(18)3-6-12/h2-9H,1H3,(H,21,22,23)
InChIKeyIPVYXMXFTUASKG-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.52
Rot. Bonds6

About 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 19095714) has the molecular formula C17H12Cl2FN3O4S and a molecular weight of 444.27 g/mol. Its IUPAC name is 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID19095714
Molecular FormulaC17H12Cl2FN3O4S
Molecular Weight444.27 g/mol
Exact Mass442.99
IUPAC Name4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(F)cc1Oc1c(Cl)ncnc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2FN3O4S/c1-26-13-7-4-11(20)8-14(13)27-15-16(19)21-9-22-17(15)23-28(24,25)12-5-2-10(18)3-6-12/h2-9H,1H3,(H,21,22,23)
InChIKeyIPVYXMXFTUASKG-UHFFFAOYSA-N
XLogP4.52
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 19095714) is 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1ccc(F)cc1Oc1c(Cl)ncnc1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is IPVYXMXFTUASKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN3O4S/c1-26-13-7-4-11(20)8-14(13)27-15-16(19)21-9-22-17(15)23-28(24,25)12-5-2-10(18)3-6-12/h2-9H,1H3,(H,21,22,23).
What are the key properties of 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 444.27 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-chloro-5-(5-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 19095714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).