4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide

C22H21N5O3S — CID 44587238

IUPAC4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1
InChIInChI=1S/C22H21N5O3S/c1-3-30-17-7-10-20-19(14-17)21(13-15(2)25-20)26-16-5-8-18(9-6-16)31(28,29)27-22-23-11-4-12-24-22/h4-14H,3H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyITDRBAZMQGDVDW-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.28
Rot. Bonds7

About 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 44587238) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID44587238
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1
InChIInChI=1S/C22H21N5O3S/c1-3-30-17-7-10-20-19(14-17)21(13-15(2)25-20)26-16-5-8-18(9-6-16)31(28,29)27-22-23-11-4-12-24-22/h4-14H,3H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyITDRBAZMQGDVDW-UHFFFAOYSA-N
XLogP4.28
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 44587238) is 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide is CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1.
What is the InChIKey of 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ITDRBAZMQGDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-17-7-10-20-19(14-17)21(13-15(2)25-20)26-16-5-8-18(9-6-16)31(28,29)27-22-23-11-4-12-24-22/h4-14H,3H2,1-2H3,(H,25,26)(H,23,24,27).
What are the key properties of 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-methylquinolin-4-yl)amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 44587238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).