N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide

C21H24ClN3O3S — CID 71537348

IUPACN-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCc2c(-c3cc(Cl)c4c(c3)CCC(=O)N4C)cncc21
InChIInChI=1S/C21H24ClN3O3S/c1-3-29(27,28)24-19-6-4-5-15-16(11-23-12-17(15)19)14-9-13-7-8-20(26)25(2)21(13)18(22)10-14/h9-12,19,24H,3-8H2,1-2H3
InChIKeyHSGKLAIGXVMJHK-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.63
Rot. Bonds4

About N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide

N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide (PubChem CID 71537348) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
PubChem CID71537348
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCc2c(-c3cc(Cl)c4c(c3)CCC(=O)N4C)cncc21
InChIInChI=1S/C21H24ClN3O3S/c1-3-29(27,28)24-19-6-4-5-15-16(11-23-12-17(15)19)14-9-13-7-8-20(26)25(2)21(13)18(22)10-14/h9-12,19,24H,3-8H2,1-2H3
InChIKeyHSGKLAIGXVMJHK-UHFFFAOYSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The IUPAC name of N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide (CID 71537348) is N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCCc2c(-c3cc(Cl)c4c(c3)CCC(=O)N4C)cncc21.
What is the InChIKey of N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The InChIKey is HSGKLAIGXVMJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-3-29(27,28)24-19-6-4-5-15-16(11-23-12-17(15)19)14-9-13-7-8-20(26)25(2)21(13)18(22)10-14/h9-12,19,24H,3-8H2,1-2H3.
What are the key properties of N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide has a molecular weight of 433.96 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide is sourced from PubChem (CID 71537348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).