2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide

C14H15F3N6O5S2 — CID 139520948

IUPAC2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
SMILESN/C(=N\c1cccc(OC(F)(F)F)c1)c1nonc1SCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C14H15F3N6O5S2/c15-14(16,17)27-9-3-1-2-8(6-9)21-12(18)11-13(23-28-22-11)29-5-4-20-10(24)7-30(19,25)26/h1-3,6H,4-5,7H2,(H2,18,21)(H,20,24)(H2,19,25,26)
InChIKeyQPALWCJGMAWWLF-UHFFFAOYSA-N
MW468.44 g/mol
LogP0.50
Rot. Bonds9

About 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide

2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide (PubChem CID 139520948) has the molecular formula C14H15F3N6O5S2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
PubChem CID139520948
Molecular FormulaC14H15F3N6O5S2
Molecular Weight468.44 g/mol
Exact Mass468.05
IUPAC Name2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
SMILESN/C(=N\c1cccc(OC(F)(F)F)c1)c1nonc1SCCNC(=O)CS(N)(=O)=O
InChIInChI=1S/C14H15F3N6O5S2/c15-14(16,17)27-9-3-1-2-8(6-9)21-12(18)11-13(23-28-22-11)29-5-4-20-10(24)7-30(19,25)26/h1-3,6H,4-5,7H2,(H2,18,21)(H,20,24)(H2,19,25,26)
InChIKeyQPALWCJGMAWWLF-UHFFFAOYSA-N
XLogP0.50
TPSA175.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[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-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011
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]-2-methylazetidine-2-carboxamide
CID 139520666
N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342689
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 122643140
[3-(trifluoromethoxy)phenyl]sulfanylurea
CID 174584695
2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163515762
5-(carbamoylamino)-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 38207270
4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 142280291
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861

Frequently Asked Questions

What is the IUPAC name of 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The IUPAC name of 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide (CID 139520948) is 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide is N/C(=N\c1cccc(OC(F)(F)F)c1)c1nonc1SCCNC(=O)CS(N)(=O)=O.
What is the InChIKey of 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The InChIKey is QPALWCJGMAWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O5S2/c15-14(16,17)27-9-3-1-2-8(6-9)21-12(18)11-13(23-28-22-11)29-5-4-20-10(24)7-30(19,25)26/h1-3,6H,4-5,7H2,(H2,18,21)(H,20,24)(H2,19,25,26).
What are the key properties of 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide has a molecular weight of 468.44 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 139520948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).