2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide

C12H8F5N5O4S2 — CID 10765735

IUPAC2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
SMILESNS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C12H8F5N5O4S2/c13-5-4(6(14)8(16)9(17)7(5)15)10(24)19-2-1-3(23)20-11-21-22-12(27-11)28(18,25)26/h1-2H2,(H,19,24)(H2,18,25,26)(H,20,21,23)
InChIKeyDMTMOWZOMISPMW-UHFFFAOYSA-N
MW445.35 g/mol
LogP0.64
Rot. Bonds6

About 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide

2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (PubChem CID 10765735) has the molecular formula C12H8F5N5O4S2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
PubChem CID10765735
Molecular FormulaC12H8F5N5O4S2
Molecular Weight445.35 g/mol
Exact Mass444.99
IUPAC Name2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
SMILESNS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C12H8F5N5O4S2/c13-5-4(6(14)8(16)9(17)7(5)15)10(24)19-2-1-3(23)20-11-21-22-12(27-11)28(18,25)26/h1-2H2,(H,19,24)(H2,18,25,26)(H,20,21,23)
InChIKeyDMTMOWZOMISPMW-UHFFFAOYSA-N
XLogP0.64
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 10833200
2,3,5,6-Tetrafluoro-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 11428235
4-Fluoro-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017549
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-fluorobenzamide
CID 16017564
4-Fluoro-N-(5-{[(4-fluorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16023029
4-Fluoro-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017317
2-Fluoro-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017331
3-Fluoro-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 22517509
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-4-fluorobenzamide
CID 22517636
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-3-fluorobenzamide
CID 22517645
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 22517561
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 22517566

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (CID 10765735) is 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The InChIKey is DMTMOWZOMISPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N5O4S2/c13-5-4(6(14)8(16)9(17)7(5)15)10(24)19-2-1-3(23)20-11-21-22-12(27-11)28(18,25)26/h1-2H2,(H,19,24)(H2,18,25,26)(H,20,21,23).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide has a molecular weight of 445.35 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 10765735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).