N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide

C22H29N3O5S — CID 67838331

IUPACN-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide
SMILESCc1ccc(OCCNCCCOc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2
InChIInChI=1S/C22H29N3O5S/c1-16-4-10-20(19-9-11-21(26)24-22(16)19)30-15-13-23-12-3-14-29-18-7-5-17(6-8-18)25-31(2,27)28/h4-8,10,23,25H,3,9,11-15H2,1-2H3,(H,24,26)
InChIKeyACOVTMXPKXXKGV-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.69
Rot. Bonds11

About N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide

N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide (PubChem CID 67838331) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide
PubChem CID67838331
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide
SMILESCc1ccc(OCCNCCCOc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2
InChIInChI=1S/C22H29N3O5S/c1-16-4-10-20(19-9-11-21(26)24-22(16)19)30-15-13-23-12-3-14-29-18-7-5-17(6-8-18)25-31(2,27)28/h4-8,10,23,25H,3,9,11-15H2,1-2H3,(H,24,26)
InChIKeyACOVTMXPKXXKGV-UHFFFAOYSA-N
XLogP2.69
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide (CID 67838331) is N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide is Cc1ccc(OCCNCCCOc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2.
What is the InChIKey of N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide?
The InChIKey is ACOVTMXPKXXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16-4-10-20(19-9-11-21(26)24-22(16)19)30-15-13-23-12-3-14-29-18-7-5-17(6-8-18)25-31(2,27)28/h4-8,10,23,25H,3,9,11-15H2,1-2H3,(H,24,26).
What are the key properties of N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide?
N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]ethylamino]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 67838331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).