1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C20H21F2N5O2S — CID 140620299

IUPAC1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)C2CC(F)CC(F)C2)cc1)Nc1ccncc1
InChIInChI=1S/C20H21F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-8,15-16,19H,9-12H2,(H2,24,25,26,27)
InChIKeyTUAPSEGTWBUHTN-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.12
Rot. Bonds5

About 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 140620299) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID140620299
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)C2CC(F)CC(F)C2)cc1)Nc1ccncc1
InChIInChI=1S/C20H21F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-8,15-16,19H,9-12H2,(H2,24,25,26,27)
InChIKeyTUAPSEGTWBUHTN-UHFFFAOYSA-N
XLogP3.12
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 140620299) is 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)C2CC(F)CC(F)C2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is TUAPSEGTWBUHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-8,15-16,19H,9-12H2,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 433.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(3,5-difluorocyclohexyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 140620299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).