1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C20H33ClN4O3S — CID 109477540

IUPAC1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H33ClN4O3S/c1-2-22-19(24-16-20(11-14-26)9-4-3-5-10-20)23-12-13-25-29(27,28)18-8-6-7-17(21)15-18/h6-8,15,25-26H,2-5,9-14,16H2,1H3,(H2,22,23,24)
InChIKeyCCONXGYRXMZUAI-UHFFFAOYSA-N
MW445.03 g/mol
LogP2.51
Rot. Bonds10

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109477540) has the molecular formula C20H33ClN4O3S and a molecular weight of 445.03 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109477540
Molecular FormulaC20H33ClN4O3S
Molecular Weight445.03 g/mol
Exact Mass444.20
IUPAC Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H33ClN4O3S/c1-2-22-19(24-16-20(11-14-26)9-4-3-5-10-20)23-12-13-25-29(27,28)18-8-6-7-17(21)15-18/h6-8,15,25-26H,2-5,9-14,16H2,1H3,(H2,22,23,24)
InChIKeyCCONXGYRXMZUAI-UHFFFAOYSA-N
XLogP2.51
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
CID 109478097
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476551
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477172
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883640
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477065
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706758

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109477540) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is CCONXGYRXMZUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O3S/c1-2-22-19(24-16-20(11-14-26)9-4-3-5-10-20)23-12-13-25-29(27,28)18-8-6-7-17(21)15-18/h6-8,15,25-26H,2-5,9-14,16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 445.03 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109477540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).