2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine

C19H21N5O3S — CID 44587239

IUPAC2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine
SMILESCCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2c1
InChIInChI=1S/C19H21N5O3S/c1-3-27-14-6-9-17-16(11-14)18(10-12(2)22-17)23-13-4-7-15(8-5-13)28(25,26)24-19(20)21/h4-11H,3H2,1-2H3,(H,22,23)(H4,20,21,24)
InChIKeyHSBCTZVNKSVZPE-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.65
Rot. Bonds6

About 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine

2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine (PubChem CID 44587239) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine
PubChem CID44587239
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine
SMILESCCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2c1
InChIInChI=1S/C19H21N5O3S/c1-3-27-14-6-9-17-16(11-14)18(10-12(2)22-17)23-13-4-7-15(8-5-13)28(25,26)24-19(20)21/h4-11H,3H2,1-2H3,(H,22,23)(H4,20,21,24)
InChIKeyHSBCTZVNKSVZPE-UHFFFAOYSA-N
XLogP2.65
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine (CID 44587239) is 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine is CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2c1.
What is the InChIKey of 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine?
The InChIKey is HSBCTZVNKSVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-27-14-6-9-17-16(11-14)18(10-12(2)22-17)23-13-4-7-15(8-5-13)28(25,26)24-19(20)21/h4-11H,3H2,1-2H3,(H,22,23)(H4,20,21,24).
What are the key properties of 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine?
2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine has a molecular weight of 399.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethoxy-2-methylquinolin-4-yl)amino]phenyl]sulfonylguanidine is sourced from PubChem (CID 44587239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).