1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C16H22N4O3S2 — CID 111005731

IUPAC1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCOc1ccccc1
InChIInChI=1S/C16H22N4O3S2/c1-2-18-16(19-10-11-23-13-6-4-3-5-7-13)20-12-14-8-9-15(24-14)25(17,21)22/h3-9H,2,10-12H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeySSQLCSCCWOMKAP-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.53
Rot. Bonds8

About 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111005731) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111005731
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCOc1ccccc1
InChIInChI=1S/C16H22N4O3S2/c1-2-18-16(19-10-11-23-13-6-4-3-5-7-13)20-12-14-8-9-15(24-14)25(17,21)22/h3-9H,2,10-12H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeySSQLCSCCWOMKAP-UHFFFAOYSA-N
XLogP1.53
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.53
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-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111402878
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111390951
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111946791
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111310804
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111686580
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111635517
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111771522
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111005731) is 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is SSQLCSCCWOMKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-2-18-16(19-10-11-23-13-6-4-3-5-7-13)20-12-14-8-9-15(24-14)25(17,21)22/h3-9H,2,10-12H2,1H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111005731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).