1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine

C23H18N6O2S — CID 56929168

IUPAC1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc3cccnc23)cc1)Nc1ccncc1
InChIInChI=1S/C23H18N6O2S/c24-16-28-23(29-19-10-13-25-14-11-19)27-15-17-6-8-20(9-7-17)32(30,31)21-5-1-3-18-4-2-12-26-22(18)21/h1-14H,15H2,(H2,25,27,28,29)
InChIKeyFFUYSUUDPLJAKW-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.50
Rot. Bonds5

About 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine

1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine (PubChem CID 56929168) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine
PubChem CID56929168
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc3cccnc23)cc1)Nc1ccncc1
InChIInChI=1S/C23H18N6O2S/c24-16-28-23(29-19-10-13-25-14-11-19)27-15-17-6-8-20(9-7-17)32(30,31)21-5-1-3-18-4-2-12-26-22(18)21/h1-14H,15H2,(H2,25,27,28,29)
InChIKeyFFUYSUUDPLJAKW-UHFFFAOYSA-N
XLogP3.50
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
CID 16750106
7-(4-methylsulfonylphenyl)-N-(2-phenyl-4-pyridinyl)quinolin-4-amine
CID 164627752
3-(Benzenesulfonyl)-4-(piperidin-1-yl)quinoline
CID 5640190
3-(Benzenesulfonyl)-4-(4-methylpiperidin-1-yl)quinoline
CID 5640192
N,N-diethyl-3-[(4-methylphenyl)sulfonyl]quinolin-4-amine
CID 5640487
3-(4-Methylbenzenesulfonyl)-4-(4-methylpiperidin-1-YL)quinoline
CID 5641714
N-Benzyl-3-(4-methylbenzenesulfonyl)quinolin-4-amine
CID 7184909
N1-(7-(4-(methylthio)phenyl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10215165
7-methyl-N-(5-methyl-2-phenylsulfanyl-phenyl)-1,8-naphthyridin-4-amine
CID 16214862
US9676721, 92 2-cyano-3-(pyridin-4-yl)-1-[(4-{[3-(trifluoromethyl)benzene]sulfonyl}phenyl)methyl]guanidine
CID 56924625
(E)-1-(4-(benzylsulfonyl)benzyl)-2-cyano-3-(pyridin-4-yl)guanidine
CID 56928256
US9676721, 108 3-{[4-(benzenesulfonyl)phenyl]methyl}-2-cyano-1-(pyridin-4-yl)guanidine
CID 56928682

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine (CID 56929168) is 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cccc3cccnc23)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is FFUYSUUDPLJAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c24-16-28-23(29-19-10-13-25-14-11-19)27-15-17-6-8-20(9-7-17)32(30,31)21-5-1-3-18-4-2-12-26-22(18)21/h1-14H,15H2,(H2,25,27,28,29).
What are the key properties of 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine?
1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 442.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-pyridin-4-yl-2-[(4-quinolin-8-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 56929168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).