2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine

C21H26ClN7O4S — CID 86273722

IUPAC2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine
SMILESNCCOCCOCCNS(=O)(=O)c1cccc(-c2nc(N=C(N)N)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C21H26ClN7O4S/c22-15-4-5-18-17(13-15)19(28-21(27-18)29-20(24)25)14-2-1-3-16(12-14)34(30,31)26-7-9-33-11-10-32-8-6-23/h1-5,12-13,26H,6-11,23H2,(H4,24,25,27,28,29)
InChIKeyXULZPXDXPKQVBC-UHFFFAOYSA-N
MW508.00 g/mol
LogP1.13
Rot. Bonds12

About 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine

2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine (PubChem CID 86273722) has the molecular formula C21H26ClN7O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine
PubChem CID86273722
Molecular FormulaC21H26ClN7O4S
Molecular Weight508.00 g/mol
Exact Mass507.15
IUPAC Name2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine
SMILESNCCOCCOCCNS(=O)(=O)c1cccc(-c2nc(N=C(N)N)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C21H26ClN7O4S/c22-15-4-5-18-17(13-15)19(28-21(27-18)29-20(24)25)14-2-1-3-16(12-14)34(30,31)26-7-9-33-11-10-32-8-6-23/h1-5,12-13,26H,6-11,23H2,(H4,24,25,27,28,29)
InChIKeyXULZPXDXPKQVBC-UHFFFAOYSA-N
XLogP1.13
TPSA180.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine (CID 86273722) is 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine is NCCOCCOCCNS(=O)(=O)c1cccc(-c2nc(N=C(N)N)nc3ccc(Cl)cc23)c1.
What is the InChIKey of 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The InChIKey is XULZPXDXPKQVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O4S/c22-15-4-5-18-17(13-15)19(28-21(27-18)29-20(24)25)14-2-1-3-16(12-14)34(30,31)26-7-9-33-11-10-32-8-6-23/h1-5,12-13,26H,6-11,23H2,(H4,24,25,27,28,29).
What are the key properties of 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine has a molecular weight of 508.00 g/mol, XLogP of 1.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenyl]-6-chloroquinazolin-2-yl]guanidine is sourced from PubChem (CID 86273722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).