2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine

C15H25ClN4O2S2 — CID 109496336

IUPAC2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCNS(=O)(=O)c1ccc(Cl)s1)NCC
InChIInChI=1S/C15H25ClN4O2S2/c1-4-6-7-12-20(3)15(17-5-2)18-10-11-19-24(21,22)14-9-8-13(16)23-14/h4,8-9,19H,1,5-7,10-12H2,2-3H3,(H,17,18)
InChIKeyFCLKQIATSAOCOT-UHFFFAOYSA-N
MW392.98 g/mol
LogP2.54
Rot. Bonds10

About 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine

2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine (PubChem CID 109496336) has the molecular formula C15H25ClN4O2S2 and a molecular weight of 392.98 g/mol. Its IUPAC name is 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
PubChem CID109496336
Molecular FormulaC15H25ClN4O2S2
Molecular Weight392.98 g/mol
Exact Mass392.11
IUPAC Name2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCNS(=O)(=O)c1ccc(Cl)s1)NCC
InChIInChI=1S/C15H25ClN4O2S2/c1-4-6-7-12-20(3)15(17-5-2)18-10-11-19-24(21,22)14-9-8-13(16)23-14/h4,8-9,19H,1,5-7,10-12H2,2-3H3,(H,17,18)
InChIKeyFCLKQIATSAOCOT-UHFFFAOYSA-N
XLogP2.54
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 52.54
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497516
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86780843
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109483822
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 109483101
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109496557
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine (CID 109496336) is 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCNS(=O)(=O)c1ccc(Cl)s1)NCC.
What is the InChIKey of 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The InChIKey is FCLKQIATSAOCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O2S2/c1-4-6-7-12-20(3)15(17-5-2)18-10-11-19-24(21,22)14-9-8-13(16)23-14/h4,8-9,19H,1,5-7,10-12H2,2-3H3,(H,17,18).
What are the key properties of 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine has a molecular weight of 392.98 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chlorothiophen-2-yl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).