N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide

C15H16F4N6O4S2 — CID 139520949

IUPACN-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
SMILESN/C(=N\c1ccc(F)c(C(F)(F)F)c1)c1nonc1SCCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C15H16F4N6O4S2/c16-10-3-2-8(6-9(10)15(17,18)19)23-13(20)12-14(25-29-24-12)30-5-1-4-22-11(26)7-31(21,27)28/h2-3,6H,1,4-5,7H2,(H2,20,23)(H,22,26)(H2,21,27,28)
InChIKeyVMHDMYIPCANDFJ-UHFFFAOYSA-N
MW484.46 g/mol
LogP1.15
Rot. Bonds9

About N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide

N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide (PubChem CID 139520949) has the molecular formula C15H16F4N6O4S2 and a molecular weight of 484.46 g/mol. Its IUPAC name is N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide.

Molecular Properties

Compound NameN-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
PubChem CID139520949
Molecular FormulaC15H16F4N6O4S2
Molecular Weight484.46 g/mol
Exact Mass484.06
IUPAC NameN-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
SMILESN/C(=N\c1ccc(F)c(C(F)(F)F)c1)c1nonc1SCCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C15H16F4N6O4S2/c16-10-3-2-8(6-9(10)15(17,18)19)23-13(20)12-14(25-29-24-12)30-5-1-4-22-11(26)7-31(21,27)28/h2-3,6H,1,4-5,7H2,(H2,20,23)(H,22,26)(H2,21,27,28)
InChIKeyVMHDMYIPCANDFJ-UHFFFAOYSA-N
XLogP1.15
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 51.15
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-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
CID 139520707
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615459
N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 139521212
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
CID 139520946
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456
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-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylazetidine-2-carboxamide
CID 139520666
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide?
The IUPAC name of N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide (CID 139520949) is N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide.
What is the SMILES notation for N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide?
The canonical SMILES for N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide is N/C(=N\c1ccc(F)c(C(F)(F)F)c1)c1nonc1SCCCNC(=O)CS(N)(=O)=O.
What is the InChIKey of N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide?
The InChIKey is VMHDMYIPCANDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N6O4S2/c16-10-3-2-8(6-9(10)15(17,18)19)23-13(20)12-14(25-29-24-12)30-5-1-4-22-11(26)7-31(21,27)28/h2-3,6H,1,4-5,7H2,(H2,20,23)(H,22,26)(H2,21,27,28).
What are the key properties of N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide?
N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide has a molecular weight of 484.46 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide is sourced from PubChem (CID 139520949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).