2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C28H22F2N6O3S2 — CID 58236662

IUPAC2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESNS(=O)(=O)CCc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C28H22F2N6O3S2/c29-21-8-3-9-22(30)24(21)27(37)34-20-7-2-5-18(15-20)25-26(40-16-33-25)23-10-12-32-28(36-23)35-19-6-1-4-17(14-19)11-13-41(31,38)39/h1-10,12,14-16H,11,13H2,(H,34,37)(H2,31,38,39)(H,32,35,36)
InChIKeyJISZJTLOJPEIPY-UHFFFAOYSA-N
MW592.65 g/mol
LogP5.37
Rot. Bonds9

About 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236662) has the molecular formula C28H22F2N6O3S2 and a molecular weight of 592.65 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID58236662
Molecular FormulaC28H22F2N6O3S2
Molecular Weight592.65 g/mol
Exact Mass592.12
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESNS(=O)(=O)CCc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C28H22F2N6O3S2/c29-21-8-3-9-22(30)24(21)27(37)34-20-7-2-5-18(15-20)25-26(40-16-33-25)23-10-12-32-28(36-23)35-19-6-1-4-17(14-19)11-13-41(31,38)39/h1-10,12,14-16H,11,13H2,(H,34,37)(H2,31,38,39)(H,32,35,36)
InChIKeyJISZJTLOJPEIPY-UHFFFAOYSA-N
XLogP5.37
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236662) is 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is NS(=O)(=O)CCc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is JISZJTLOJPEIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O3S2/c29-21-8-3-9-22(30)24(21)27(37)34-20-7-2-5-18(15-20)25-26(40-16-33-25)23-10-12-32-28(36-23)35-19-6-1-4-17(14-19)11-13-41(31,38)39/h1-10,12,14-16H,11,13H2,(H,34,37)(H2,31,38,39)(H,32,35,36).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 592.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).