1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C21H34N6O2S — CID 111277989

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H34N6O2S/c1-6-22-21(23-10-7-13-27-19(5)15-18(4)26-27)24-11-12-25-30(28,29)20-14-16(2)8-9-17(20)3/h8-9,14-15,25H,6-7,10-13H2,1-5H3,(H2,22,23,24)
InChIKeyMPVWJKLQWFEUIY-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.04
Rot. Bonds10

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111277989) has the molecular formula C21H34N6O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
PubChem CID111277989
Molecular FormulaC21H34N6O2S
Molecular Weight434.61 g/mol
Exact Mass434.25
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H34N6O2S/c1-6-22-21(23-10-7-13-27-19(5)15-18(4)26-27)24-11-12-25-30(28,29)20-14-16(2)8-9-17(20)3/h8-9,14-15,25H,6-7,10-13H2,1-5H3,(H2,22,23,24)
InChIKeyMPVWJKLQWFEUIY-UHFFFAOYSA-N
XLogP2.04
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279388
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109471177
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277783
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278473
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111783809
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111278287
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111279145
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783808
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111277989) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The InChIKey is MPVWJKLQWFEUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2S/c1-6-22-21(23-10-7-13-27-19(5)15-18(4)26-27)24-11-12-25-30(28,29)20-14-16(2)8-9-17(20)3/h8-9,14-15,25H,6-7,10-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 434.61 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111277989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).