1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine

C26H35FN6O3S — CID 91321134

IUPAC1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCCNS(=O)(=O)c1ccc(F)cc1OC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C26H35FN6O3S/c27-21-11-12-25(24(19-21)36-23-9-5-4-6-10-23)37(34,35)32-16-8-3-1-2-7-15-30-26(31-20-28)33-22-13-17-29-18-14-22/h11-14,17-19,23,32H,1-10,15-16H2,(H2,29,30,31,33)
InChIKeyCOXOKORSNZXENW-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.70
Rot. Bonds13

About 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine

1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine (PubChem CID 91321134) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
PubChem CID91321134
Molecular FormulaC26H35FN6O3S
Molecular Weight530.67 g/mol
Exact Mass530.25
IUPAC Name1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCCNS(=O)(=O)c1ccc(F)cc1OC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C26H35FN6O3S/c27-21-11-12-25(24(19-21)36-23-9-5-4-6-10-23)37(34,35)32-16-8-3-1-2-7-15-30-26(31-20-28)33-22-13-17-29-18-14-22/h11-14,17-19,23,32H,1-10,15-16H2,(H2,29,30,31,33)
InChIKeyCOXOKORSNZXENW-UHFFFAOYSA-N
XLogP4.70
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine (CID 91321134) is 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCCNS(=O)(=O)c1ccc(F)cc1OC1CCCCC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?
The InChIKey is COXOKORSNZXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c27-21-11-12-25(24(19-21)36-23-9-5-4-6-10-23)37(34,35)32-16-8-3-1-2-7-15-30-26(31-20-28)33-22-13-17-29-18-14-22/h11-14,17-19,23,32H,1-10,15-16H2,(H2,29,30,31,33).
What are the key properties of 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine has a molecular weight of 530.67 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 91321134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).