6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline

C22H28ClN5O4S — CID 58229472

IUPAC6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline
SMILESCOCCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)N(C)CCOC)c3)cc12
InChIInChI=1S/C22H28ClN5O4S/c1-27(9-11-31-3)21-7-8-24-19-6-5-16(13-18(19)21)17-14-20(22(23)25-15-17)26-33(29,30)28(2)10-12-32-4/h5-8,13-15,26H,9-12H2,1-4H3
InChIKeyFQQNWXMSXBLDPK-UHFFFAOYSA-N
MW494.02 g/mol
LogP3.27
Rot. Bonds11

About 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline

6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline (PubChem CID 58229472) has the molecular formula C22H28ClN5O4S and a molecular weight of 494.02 g/mol. Its IUPAC name is 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline.

Molecular Properties

Compound Name6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline
PubChem CID58229472
Molecular FormulaC22H28ClN5O4S
Molecular Weight494.02 g/mol
Exact Mass493.16
IUPAC Name6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline
SMILESCOCCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)N(C)CCOC)c3)cc12
InChIInChI=1S/C22H28ClN5O4S/c1-27(9-11-31-3)21-7-8-24-19-6-5-16(13-18(19)21)17-14-20(22(23)25-15-17)26-33(29,30)28(2)10-12-32-4/h5-8,13-15,26H,9-12H2,1-4H3
InChIKeyFQQNWXMSXBLDPK-UHFFFAOYSA-N
XLogP3.27
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline?
The IUPAC name of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline (CID 58229472) is 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline.
What is the SMILES notation for 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline?
The canonical SMILES for 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline is COCCN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)N(C)CCOC)c3)cc12.
What is the InChIKey of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline?
The InChIKey is FQQNWXMSXBLDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4S/c1-27(9-11-31-3)21-7-8-24-19-6-5-16(13-18(19)21)17-14-20(22(23)25-15-17)26-33(29,30)28(2)10-12-32-4/h5-8,13-15,26H,9-12H2,1-4H3.
What are the key properties of 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline?
6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline has a molecular weight of 494.02 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline is sourced from PubChem (CID 58229472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).