N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide

C19H18F2N6O4S2 — CID 139520653

IUPACN-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide
SMILESN/C(=N\c1cccc(C(F)F)c1)c1nonc1SCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18F2N6O4S2/c20-16(21)12-2-1-3-13(10-12)25-17(22)15-19(27-31-26-15)32-9-8-24-18(28)11-4-6-14(7-5-11)33(23,29)30/h1-7,10,16H,8-9H2,(H2,22,25)(H,24,28)(H2,23,29,30)
InChIKeyFALPPKGYEYTWID-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.21
Rot. Bonds9

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

N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide (PubChem CID 139520653) has the molecular formula C19H18F2N6O4S2 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide
PubChem CID139520653
Molecular FormulaC19H18F2N6O4S2
Molecular Weight496.52 g/mol
Exact Mass496.08
IUPAC NameN-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide
SMILESN/C(=N\c1cccc(C(F)F)c1)c1nonc1SCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18F2N6O4S2/c20-16(21)12-2-1-3-13(10-12)25-17(22)15-19(27-31-26-15)32-9-8-24-18(28)11-4-6-14(7-5-11)33(23,29)30/h1-7,10,16H,8-9H2,(H2,22,25)(H,24,28)(H2,23,29,30)
InChIKeyFALPPKGYEYTWID-UHFFFAOYSA-N
XLogP2.21
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.21
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-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
CID 139520707
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-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 139521126
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
CID 139520946
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241
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]-2-methylazetidine-2-carboxamide
CID 139520666
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-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255
N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide (CID 139520653) is N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide is N/C(=N\c1cccc(C(F)F)c1)c1nonc1SCCNC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide?
The InChIKey is FALPPKGYEYTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O4S2/c20-16(21)12-2-1-3-13(10-12)25-17(22)15-19(27-31-26-15)32-9-8-24-18(28)11-4-6-14(7-5-11)33(23,29)30/h1-7,10,16H,8-9H2,(H2,22,25)(H,24,28)(H2,23,29,30).
What are the key properties of N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide?
N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide has a molecular weight of 496.52 g/mol, XLogP of 2.21, 9 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-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 139520653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).