3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide

C18H11Cl2F4N3O3S2 — CID 87487407

IUPAC3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)c(Cl)c1
InChIInChI=1S/C18H11Cl2F4N3O3S2/c19-12-6-10(2-4-14(12)32(29,30)27-17-26-8-15(20)31-17)16(28)25-7-9-1-3-11(13(21)5-9)18(22,23)24/h1-6,8H,7H2,(H,25,28)(H,26,27)
InChIKeyRWEAHTOSVKXJEN-UHFFFAOYSA-N
MW528.34 g/mol
LogP5.34
Rot. Bonds6

About 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide

3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 87487407) has the molecular formula C18H11Cl2F4N3O3S2 and a molecular weight of 528.34 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID87487407
Molecular FormulaC18H11Cl2F4N3O3S2
Molecular Weight528.34 g/mol
Exact Mass526.96
IUPAC Name3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)c(Cl)c1
InChIInChI=1S/C18H11Cl2F4N3O3S2/c19-12-6-10(2-4-14(12)32(29,30)27-17-26-8-15(20)31-17)16(28)25-7-9-1-3-11(13(21)5-9)18(22,23)24/h1-6,8H,7H2,(H,25,28)(H,26,27)
InChIKeyRWEAHTOSVKXJEN-UHFFFAOYSA-N
XLogP5.34
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide (CID 87487407) is 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)c(F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is RWEAHTOSVKXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4N3O3S2/c19-12-6-10(2-4-14(12)32(29,30)27-17-26-8-15(20)31-17)16(28)25-7-9-1-3-11(13(21)5-9)18(22,23)24/h1-6,8H,7H2,(H,25,28)(H,26,27).
What are the key properties of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 528.34 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 87487407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).