1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C22H38N4O3S — CID 109476551

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H38N4O3S/c1-4-23-21(25-17-22(12-15-27)10-6-5-7-11-22)24-13-14-26-30(28,29)20-16-18(2)8-9-19(20)3/h8-9,16,26-27H,4-7,10-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyRCHPILSEUHGNIZ-UHFFFAOYSA-N
MW438.64 g/mol
LogP2.47
Rot. Bonds10

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109476551) has the molecular formula C22H38N4O3S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109476551
Molecular FormulaC22H38N4O3S
Molecular Weight438.64 g/mol
Exact Mass438.27
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H38N4O3S/c1-4-23-21(25-17-22(12-15-27)10-6-5-7-11-22)24-13-14-26-30(28,29)20-16-18(2)8-9-19(20)3/h8-9,16,26-27H,4-7,10-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyRCHPILSEUHGNIZ-UHFFFAOYSA-N
XLogP2.47
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 52.47
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-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477540
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
CID 109478097
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 109476845
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109471177
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111230966
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
3-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 109477339
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876639

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109476551) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is RCHPILSEUHGNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S/c1-4-23-21(25-17-22(12-15-27)10-6-5-7-11-22)24-13-14-26-30(28,29)20-16-18(2)8-9-19(20)3/h8-9,16,26-27H,4-7,10-15,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 438.64 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109476551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).