About 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine
2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine (PubChem CID 86273962) has the molecular formula C23H30ClN7O5S
and a molecular weight of 552.06 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
Molecular Properties
| Compound Name | 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine |
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| PubChem CID | 86273962 |
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| Molecular Formula | C23H30ClN7O5S |
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| Molecular Weight | 552.06 g/mol |
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| Exact Mass | 551.17 |
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| IUPAC Name | 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine |
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| SMILES | NCCOCCOCCOCCNS(=O)(=O)c1cccc(-c2nc(N=C(N)N)nc3ccc(Cl)cc23)c1 |
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| InChI | InChI=1S/C23H30ClN7O5S/c24-17-4-5-20-19(15-17)21(30-23(29-20)31-22(26)27)16-2-1-3-18(14-16)37(32,33)28-7-9-35-11-13-36-12-10-34-8-6-25/h1-5,14-15,28H,6-13,25H2,(H4,26,27,29,30,31) |
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| InChIKey | LLGZSGMNNZBESW-UHFFFAOYSA-N |
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| XLogP | 1.14 |
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| TPSA | 190.06 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.06 |
| LogP ≤ 5 | 1.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine (CID 86273962) is 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine is NCCOCCOCCOCCNS(=O)(=O)c1cccc(-c2nc(N=C(N)N)nc3ccc(Cl)cc23)c1.
What is the InChIKey of 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The InChIKey is LLGZSGMNNZBESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O5S/c24-17-4-5-20-19(15-17)21(30-23(29-20)31-22(26)27)16-2-1-3-18(14-16)37(32,33)28-7-9-35-11-13-36-12-10-34-8-6-25/h1-5,14-15,28H,6-13,25H2,(H4,26,27,29,30,31).
What are the key properties of 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine has a molecular weight of 552.06 g/mol, XLogP of 1.14, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine is sourced from PubChem (CID 86273962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).