1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C22H27N5O3S — CID 140789693

IUPAC1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCCOC1CCC(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-2-30-19-5-9-21(10-6-19)31(28,29)20-7-3-17(4-8-20)15-25-22(26-16-23)27-18-11-13-24-14-12-18/h3-4,7-8,11-14,19,21H,2,5-6,9-10,15H2,1H3,(H2,24,25,26,27)
InChIKeyIRPMFWSLIMIJFY-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.24
Rot. Bonds7

About 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 140789693) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID140789693
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCCOC1CCC(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-2-30-19-5-9-21(10-6-19)31(28,29)20-7-3-17(4-8-20)15-25-22(26-16-23)27-18-11-13-24-14-12-18/h3-4,7-8,11-14,19,21H,2,5-6,9-10,15H2,1H3,(H2,24,25,26,27)
InChIKeyIRPMFWSLIMIJFY-UHFFFAOYSA-N
XLogP3.24
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.24
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

1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620299
1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 140620284
1-cyano-2-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 87073246
1-cyano-2-[[4-(4-cyanophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928257
1-cyano-2-[[4-(3-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929446
1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56928678
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
CID 56929164
1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929538
2-[[4-(3-chloro-4-methylcyclohexyl)sulfonylphenyl]methyl]-1-pyridin-4-ylguanidine
CID 140620278
1-cyano-2-[[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929353
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 90013036

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 140789693) is 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is CCOC1CCC(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)CC1.
What is the InChIKey of 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is IRPMFWSLIMIJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-2-30-19-5-9-21(10-6-19)31(28,29)20-7-3-17(4-8-20)15-25-22(26-16-23)27-18-11-13-24-14-12-18/h3-4,7-8,11-14,19,21H,2,5-6,9-10,15H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 441.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(4-ethoxycyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 140789693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).