potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide

C21H14ClFKN3O3S2 — CID 23715654

IUPACpotassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide
SMILESN#C[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)c(Cl)cc1SCc1ccccc1.[K+]
InChIInChI=1S/C21H15ClFN3O3S2.K/c22-18-11-19(30-12-14-4-2-1-3-5-14)20(31(28,29)25-13-24)10-17(18)21(27)26-16-8-6-15(23)7-9-16;/h1-11,24H,12H2,(H,26,27);/q;+1/p-1
InChIKeyFTASYGNHFQMBRD-UHFFFAOYSA-M
MW514.04 g/mol
LogP2.57
Rot. Bonds7

About potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide

potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide (PubChem CID 23715654) has the molecular formula C21H14ClFKN3O3S2 and a molecular weight of 514.04 g/mol. Its IUPAC name is potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide.

Molecular Properties

Compound Namepotassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide
PubChem CID23715654
Molecular FormulaC21H14ClFKN3O3S2
Molecular Weight514.04 g/mol
Exact Mass512.98
IUPAC Namepotassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide
SMILESN#C[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)c(Cl)cc1SCc1ccccc1.[K+]
InChIInChI=1S/C21H15ClFN3O3S2.K/c22-18-11-19(30-12-14-4-2-1-3-5-14)20(31(28,29)25-13-24)10-17(18)21(27)26-16-8-6-15(23)7-9-16;/h1-11,24H,12H2,(H,26,27);/q;+1/p-1
InChIKeyFTASYGNHFQMBRD-UHFFFAOYSA-M
XLogP2.57
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide
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4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(4-methylquinazolin-2-yl)sulfamoyl]benzamide
CID 134693596
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
4-benzylsulfanyl-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 54499708
2-benzylsulfonyl-N-(4-fluorophenyl)benzamide
CID 6457202
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
2-[(2-chlorophenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 7941056
ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate
CID 28566816
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200168
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-2,4-difluorobenzamide
CID 3754740
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762

Frequently Asked Questions

What is the IUPAC name of potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide?
The IUPAC name of potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide (CID 23715654) is potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide.
What is the SMILES notation for potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide?
The canonical SMILES for potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide is N#C[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)c(Cl)cc1SCc1ccccc1.[K+].
What is the InChIKey of potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide?
The InChIKey is FTASYGNHFQMBRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15ClFN3O3S2.K/c22-18-11-19(30-12-14-4-2-1-3-5-14)20(31(28,29)25-13-24)10-17(18)21(27)26-16-8-6-15(23)7-9-16;/h1-11,24H,12H2,(H,26,27);/q;+1/p-1.
What are the key properties of potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide?
potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide has a molecular weight of 514.04 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide is sourced from PubChem (CID 23715654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).