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

C18H12Cl2F3N3O4S2 — CID 87487118

IUPAC3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)c(Cl)c1
InChIInChI=1S/C18H12Cl2F3N3O4S2/c19-13-7-11(4-5-14(13)32(28,29)26-17-25-9-15(20)31-17)16(27)24-8-10-2-1-3-12(6-10)30-18(21,22)23/h1-7,9H,8H2,(H,24,27)(H,25,26)
InChIKeyXSQMMPQYVRBDLC-UHFFFAOYSA-N
MW526.35 g/mol
LogP5.08
Rot. Bonds7

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

3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 87487118) has the molecular formula C18H12Cl2F3N3O4S2 and a molecular weight of 526.35 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID87487118
Molecular FormulaC18H12Cl2F3N3O4S2
Molecular Weight526.35 g/mol
Exact Mass524.96
IUPAC Name3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)c(Cl)c1
InChIInChI=1S/C18H12Cl2F3N3O4S2/c19-13-7-11(4-5-14(13)32(28,29)26-17-25-9-15(20)31-17)16(27)24-8-10-2-1-3-12(6-10)30-18(21,22)23/h1-7,9H,8H2,(H,24,27)(H,25,26)
InChIKeyXSQMMPQYVRBDLC-UHFFFAOYSA-N
XLogP5.08
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-(1,3-thiazol-2-ylsulfamoyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87487863
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87488219
3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 87487407
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 24947306
N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
CID 87482449
2-N,4-N-bis[[3-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-dicarboxamide
CID 10142418
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
3-methoxy-4-(4-methylimidazol-1-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 66791237
N-[[3-(trifluoromethoxy)phenyl]methyl]naphthalene-1-sulfonamide
CID 3854839
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
CID 71905444
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 24742160
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (CID 87487118) is 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is O=C(NCc1cccc(OC(F)(F)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-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is XSQMMPQYVRBDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O4S2/c19-13-7-11(4-5-14(13)32(28,29)26-17-25-9-15(20)31-17)16(27)24-8-10-2-1-3-12(6-10)30-18(21,22)23/h1-7,9H,8H2,(H,24,27)(H,25,26).
What are the key properties of 3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?
3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 526.35 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 87487118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).