1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine

C20H30Cl2N6O3S — CID 143831586

IUPAC1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C20H30Cl2N6O3S/c21-18-12-17(13-19(22)27-18)26-20(25-15-23)24-10-6-1-2-7-11-32(29,30)28-31-14-16-8-4-3-5-9-16/h12-13,16,28H,1-11,14H2,(H2,24,25,26,27)
InChIKeyGGOZWNANFMMHNE-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.22
Rot. Bonds12

About 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine

1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine (PubChem CID 143831586) has the molecular formula C20H30Cl2N6O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine
PubChem CID143831586
Molecular FormulaC20H30Cl2N6O3S
Molecular Weight505.47 g/mol
Exact Mass504.15
IUPAC Name1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C20H30Cl2N6O3S/c21-18-12-17(13-19(22)27-18)26-20(25-15-23)24-10-6-1-2-7-11-32(29,30)28-31-14-16-8-4-3-5-9-16/h12-13,16,28H,1-11,14H2,(H2,24,25,26,27)
InChIKeyGGOZWNANFMMHNE-UHFFFAOYSA-N
XLogP4.22
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine?
The IUPAC name of 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine (CID 143831586) is 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine.
What is the SMILES notation for 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine?
The canonical SMILES for 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine is N#CN/C(=N\CCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine?
The InChIKey is GGOZWNANFMMHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl2N6O3S/c21-18-12-17(13-19(22)27-18)26-20(25-15-23)24-10-6-1-2-7-11-32(29,30)28-31-14-16-8-4-3-5-9-16/h12-13,16,28H,1-11,14H2,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine?
1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine has a molecular weight of 505.47 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-(2,6-dichloro-4-pyridinyl)guanidine is sourced from PubChem (CID 143831586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).