N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide

C13H14BrFN6O4S2 — CID 142341909

IUPACN-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
SMILESN/C(=N\c1cccc(Br)c1F)c1nonc1SCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C13H14BrFN6O4S2/c14-7-2-1-3-8(10(7)15)19-12(16)11-13(21-25-20-11)26-5-4-18-9(22)6-27(17,23)24/h1-3H,4-6H2,(H2,16,19)(H,18,22)(H2,17,23,24)
InChIKeyZMEFZDPFJFYLBR-UHFFFAOYSA-N
MW481.33 g/mol
LogP0.50
Rot. Bonds8

About N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide

N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide (PubChem CID 142341909) has the molecular formula C13H14BrFN6O4S2 and a molecular weight of 481.33 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
PubChem CID142341909
Molecular FormulaC13H14BrFN6O4S2
Molecular Weight481.33 g/mol
Exact Mass479.97
IUPAC NameN-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
SMILESN/C(=N\c1cccc(Br)c1F)c1nonc1SCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C13H14BrFN6O4S2/c14-7-2-1-3-8(10(7)15)19-12(16)11-13(21-25-20-11)26-5-4-18-9(22)6-27(17,23)24/h1-3H,4-6H2,(H2,16,19)(H,18,22)(H2,17,23,24)
InChIKeyZMEFZDPFJFYLBR-UHFFFAOYSA-N
XLogP0.50
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 139520948
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
CID 139520946
N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
CID 139520949
N-[2-[[4-[N-[3-(fluoromethyl)phenyl]-N'-methylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 139520597
N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide
CID 139520653
N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241
2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 154004264
2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea
CID 137297500
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
The IUPAC name of N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide (CID 142341909) is N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide.
What is the SMILES notation for N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
The canonical SMILES for N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide is N/C(=N\c1cccc(Br)c1F)c1nonc1SCCNC(=O)CS(N)(=O)=O.
What is the InChIKey of N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
The InChIKey is ZMEFZDPFJFYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN6O4S2/c14-7-2-1-3-8(10(7)15)19-12(16)11-13(21-25-20-11)26-5-4-18-9(22)6-27(17,23)24/h1-3H,4-6H2,(H2,16,19)(H,18,22)(H2,17,23,24).
What are the key properties of N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide?
N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide has a molecular weight of 481.33 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide is sourced from PubChem (CID 142341909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).