1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate

C17H23FN4O3S2 — CID 89269365

IUPAC1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate
SMILESC=C(NC(=O)c1cc(S(=O)(=O)NCC)ccc1F)S/C(=N\N)C1CCCC1
InChIInChI=1S/C17H23FN4O3S2/c1-3-20-27(24,25)13-8-9-15(18)14(10-13)16(23)21-11(2)26-17(22-19)12-6-4-5-7-12/h8-10,12,20H,2-7,19H2,1H3,(H,21,23)/b22-17-
InChIKeyUPNPHFROSWNVQE-XLNRJJMWSA-N
MW414.53 g/mol
LogP2.52
Rot. Bonds7

About 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate

1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate (PubChem CID 89269365) has the molecular formula C17H23FN4O3S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate.

Molecular Properties

Compound Name1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate
PubChem CID89269365
Molecular FormulaC17H23FN4O3S2
Molecular Weight414.53 g/mol
Exact Mass414.12
IUPAC Name1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate
SMILESC=C(NC(=O)c1cc(S(=O)(=O)NCC)ccc1F)S/C(=N\N)C1CCCC1
InChIInChI=1S/C17H23FN4O3S2/c1-3-20-27(24,25)13-8-9-15(18)14(10-13)16(23)21-11(2)26-17(22-19)12-6-4-5-7-12/h8-10,12,20H,2-7,19H2,1H3,(H,21,23)/b22-17-
InChIKeyUPNPHFROSWNVQE-XLNRJJMWSA-N
XLogP2.52
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(ethylsulfamoyl)-2-fluorobenzoyl chloride
CID 66486989
N-(3,4-dihydro-2H-chromen-4-yl)-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 47049200
ethyl 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]cyclohexane-1-carboxylate
CID 55969219
N-[2-(diethylamino)-2-oxoethyl]-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 48532285
5-(ethylsulfamoyl)-2-fluoro-N-[(1R,3S,4S)-3-methoxy-2,2,4-trimethylcyclobutyl]benzamide
CID 97335661
5-(ethylsulfamoyl)-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 55910020
2-cyclobutyloxy-5-(ethylsulfamoyl)benzoic acid
CID 69290489
5-(ethylsulfamoyl)-2-fluoro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 55910283
5-(ethylsulfamoyl)-2-fluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55813430
N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 60544335
3-(ethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367572
N-(2-aminoethyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 119382412

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate?
The IUPAC name of 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate (CID 89269365) is 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate.
What is the SMILES notation for 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate?
The canonical SMILES for 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate is C=C(NC(=O)c1cc(S(=O)(=O)NCC)ccc1F)S/C(=N\N)C1CCCC1.
What is the InChIKey of 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate?
The InChIKey is UPNPHFROSWNVQE-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H23FN4O3S2/c1-3-20-27(24,25)13-8-9-15(18)14(10-13)16(23)21-11(2)26-17(22-19)12-6-4-5-7-12/h8-10,12,20H,2-7,19H2,1H3,(H,21,23)/b22-17-.
What are the key properties of 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate?
1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate has a molecular weight of 414.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(ethylsulfamoyl)-2-fluorobenzoyl]amino]ethenyl (Z)-N-aminocyclopentanecarboximidothioate is sourced from PubChem (CID 89269365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).