N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

C18H27N3O6S — CID 7688082

IUPACN-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCCOC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)OCC
InChIInChI=1S/C18H27N3O6S/c1-4-26-16(27-5-2)12-19-17(22)18(23)20-14-9-8-13-7-6-10-21(15(13)11-14)28(3,24)25/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyYGCPUDDOGRAVTJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.85
Rot. Bonds8

About N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide

N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (PubChem CID 7688082) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
PubChem CID7688082
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC NameN-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
SMILESCCOC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)OCC
InChIInChI=1S/C18H27N3O6S/c1-4-26-16(27-5-2)12-19-17(22)18(23)20-14-9-8-13-7-6-10-21(15(13)11-14)28(3,24)25/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyYGCPUDDOGRAVTJ-UHFFFAOYSA-N
XLogP0.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688066
N-(2-methoxy-2-thiophen-3-ylethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 71804798
N-[2-(2-chlorophenyl)-2-methoxyethyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 90624004
N-(2-methoxy-2-phenylbutyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 90599777
2-cyclopropyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110622787
N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7688075
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 121085929
N-(2,2-dimethoxyethyl)-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 7688029
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 90605271
1-(2-methylpropyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386241
N-benzyl-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
CID 7658096
1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 30372783

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide (CID 7688082) is N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is CCOC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
The InChIKey is YGCPUDDOGRAVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-4-26-16(27-5-2)12-19-17(22)18(23)20-14-9-8-13-7-6-10-21(15(13)11-14)28(3,24)25/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide?
N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide has a molecular weight of 413.50 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide is sourced from PubChem (CID 7688082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).