1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C24H31N5O3S — CID 140620284

IUPAC1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCC(C)(C)OC1CCCC(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)C1
InChIInChI=1S/C24H31N5O3S/c1-24(2,3)32-20-5-4-6-22(15-20)33(30,31)21-9-7-18(8-10-21)16-27-23(28-17-25)29-19-11-13-26-14-12-19/h7-14,20,22H,4-6,15-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyAHYPIYWPIVULDB-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.02
Rot. Bonds6

About 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 140620284) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID140620284
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCC(C)(C)OC1CCCC(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)C1
InChIInChI=1S/C24H31N5O3S/c1-24(2,3)32-20-5-4-6-22(15-20)33(30,31)21-9-7-18(8-10-21)16-27-23(28-17-25)29-19-11-13-26-14-12-19/h7-14,20,22H,4-6,15-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyAHYPIYWPIVULDB-UHFFFAOYSA-N
XLogP4.02
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.02
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

US9676721, 32 2-cyano-1-({4-[(3,5-difluorobenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929542
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
US9676721, 96 2-cyano-3-(pyridin-4-yl)-1-{[4-(pyridine-3-sulfonyl)phenyl]methyl}guanidine
CID 56928784
US9676721, 42 2-cyano-1-({4-[(3-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929641
2-Cyano-1-(4-(phenylsulfonyl)benzyl)-3-(pyridin-3-yl)guanidine
CID 72945734
US9676721, 100 2-cyano-3-[(4-{8-oxa-3-azabicyclo[3.2.1]octane-3-sulfonyl}phenyl)methyl]-1-(pyridin-4-yl)guanidine
CID 76320949
US9676721, 28 2-cyano-1-({4-[(3,4-difluorobenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 87072959
1-Cyano-2-[(4-cyclohexylsulfonylphenyl)methyl]-3-pyridin-4-ylguanidine
CID 72945736
US9676721, 48 2-cyano-1-({4-[(4-fluoro-2-methylbenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56928252
US9676721, 49 2-cyano-1-({4-[(4-fluoro-3-methylbenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56928363

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 140620284) is 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is CC(C)(C)OC1CCCC(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)C1.
What is the InChIKey of 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is AHYPIYWPIVULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-24(2,3)32-20-5-4-6-22(15-20)33(30,31)21-9-7-18(8-10-21)16-27-23(28-17-25)29-19-11-13-26-14-12-19/h7-14,20,22H,4-6,15-16H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 469.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclohexyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 140620284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).