N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide

C18H13F4IN4O3S2 — CID 89392298

IUPACN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)c1ccc(S(=O)(=O)Nc2ncns2)cc1CI
InChIInChI=1S/C18H13F4IN4O3S2/c19-15-5-10(1-4-14(15)18(20,21)22)8-24-16(28)13-3-2-12(6-11(13)7-23)32(29,30)27-17-25-9-26-31-17/h1-6,9H,7-8H2,(H,24,28)(H,25,26,27)
InChIKeyMJLNCXCIXVQCEG-UHFFFAOYSA-N
MW600.36 g/mol
LogP4.36
Rot. Bonds7

About N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide

N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide (PubChem CID 89392298) has the molecular formula C18H13F4IN4O3S2 and a molecular weight of 600.36 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide
PubChem CID89392298
Molecular FormulaC18H13F4IN4O3S2
Molecular Weight600.36 g/mol
Exact Mass599.94
IUPAC NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)c1ccc(S(=O)(=O)Nc2ncns2)cc1CI
InChIInChI=1S/C18H13F4IN4O3S2/c19-15-5-10(1-4-14(15)18(20,21)22)8-24-16(28)13-3-2-12(6-11(13)7-23)32(29,30)27-17-25-9-26-31-17/h1-6,9H,7-8H2,(H,24,28)(H,25,26,27)
InChIKeyMJLNCXCIXVQCEG-UHFFFAOYSA-N
XLogP4.36
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487462
3-fluoro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488150
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-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488149
N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
CID 87482449
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 45137612
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733
3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 56597925
5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 31166045
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87486353
1-(2-fluorobenzoyl)-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydroindole-5-sulfonamide
CID 15951254

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide (CID 89392298) is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide is O=C(NCc1ccc(C(F)(F)F)c(F)c1)c1ccc(S(=O)(=O)Nc2ncns2)cc1CI.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide?
The InChIKey is MJLNCXCIXVQCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4IN4O3S2/c19-15-5-10(1-4-14(15)18(20,21)22)8-24-16(28)13-3-2-12(6-11(13)7-23)32(29,30)27-17-25-9-26-31-17/h1-6,9H,7-8H2,(H,24,28)(H,25,26,27).
What are the key properties of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide?
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide has a molecular weight of 600.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(iodomethyl)-4-(1,2,4-thiadiazol-5-ylsulfamoyl)benzamide is sourced from PubChem (CID 89392298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).