2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine

C22H39N5O3S — CID 89004019

IUPAC2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESCC(C)S(=O)(=O)N(CCCCCC/N=C(\N)Nc1ccncc1)OCC1CCCCC1
InChIInChI=1S/C22H39N5O3S/c1-19(2)31(28,29)27(30-18-20-10-6-5-7-11-20)17-9-4-3-8-14-25-22(23)26-21-12-15-24-16-13-21/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3,(H3,23,24,25,26)
InChIKeyBJGADKRVHRJVEV-UHFFFAOYSA-N
MW453.65 g/mol
LogP3.92
Rot. Bonds13

About 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine

2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine (PubChem CID 89004019) has the molecular formula C22H39N5O3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
PubChem CID89004019
Molecular FormulaC22H39N5O3S
Molecular Weight453.65 g/mol
Exact Mass453.28
IUPAC Name2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESCC(C)S(=O)(=O)N(CCCCCC/N=C(\N)Nc1ccncc1)OCC1CCCCC1
InChIInChI=1S/C22H39N5O3S/c1-19(2)31(28,29)27(30-18-20-10-6-5-7-11-20)17-9-4-3-8-14-25-22(23)26-21-12-15-24-16-13-21/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3,(H3,23,24,25,26)
InChIKeyBJGADKRVHRJVEV-UHFFFAOYSA-N
XLogP3.92
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-Cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-4-ylguanidine
CID 44136054
1-Cyano-2-[6-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 44136825
1-Cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 72735060
1-Cyano-2-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylguanidine
CID 72735244
1-Cyano-2-[5-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-pyridin-4-ylguanidine
CID 72735245
1-Cyano-2-[6-[2-morpholin-4-ylethyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 72735421
N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide
CID 44556084
1-[6-[Cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
CID 46183636
1-[6-[Cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea
CID 46183637
1-[6-[Cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183638
1-Cyano-2-[7-[cyclohexyloxy-(4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
CID 49846856
1-Cyano-2-[8-[(4-fluorophenyl)methoxy-methylsulfonylamino]octyl]-3-pyridin-4-ylguanidine
CID 49846929

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine (CID 89004019) is 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine is CC(C)S(=O)(=O)N(CCCCCC/N=C(\N)Nc1ccncc1)OCC1CCCCC1.
What is the InChIKey of 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The InChIKey is BJGADKRVHRJVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3S/c1-19(2)31(28,29)27(30-18-20-10-6-5-7-11-20)17-9-4-3-8-14-25-22(23)26-21-12-15-24-16-13-21/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine has a molecular weight of 453.65 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89004019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).