1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine

C19H32ClN5O3S — CID 89167374

IUPAC1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine
SMILESN/C(=N\CCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1ccnc(Cl)c1
InChIInChI=1S/C19H32ClN5O3S/c20-18-14-17(10-12-22-18)24-19(21)23-11-6-1-2-7-13-29(26,27)25-28-15-16-8-4-3-5-9-16/h10,12,14,16,25H,1-9,11,13,15H2,(H3,21,22,23,24)
InChIKeyPZNCPRPBKMYWNO-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.45
Rot. Bonds12

About 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine

1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine (PubChem CID 89167374) has the molecular formula C19H32ClN5O3S and a molecular weight of 446.02 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine
PubChem CID89167374
Molecular FormulaC19H32ClN5O3S
Molecular Weight446.02 g/mol
Exact Mass445.19
IUPAC Name1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine
SMILESN/C(=N\CCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1ccnc(Cl)c1
InChIInChI=1S/C19H32ClN5O3S/c20-18-14-17(10-12-22-18)24-19(21)23-11-6-1-2-7-13-29(26,27)25-28-15-16-8-4-3-5-9-16/h10,12,14,16,25H,1-9,11,13,15H2,(H3,21,22,23,24)
InChIKeyPZNCPRPBKMYWNO-UHFFFAOYSA-N
XLogP3.45
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine (CID 89167374) is 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine is N/C(=N\CCCCCCS(=O)(=O)NOCC1CCCCC1)Nc1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine?
The InChIKey is PZNCPRPBKMYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5O3S/c20-18-14-17(10-12-22-18)24-19(21)23-11-6-1-2-7-13-29(26,27)25-28-15-16-8-4-3-5-9-16/h10,12,14,16,25H,1-9,11,13,15H2,(H3,21,22,23,24).
What are the key properties of 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine?
1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine has a molecular weight of 446.02 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]guanidine is sourced from PubChem (CID 89167374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).