methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate

C18H21N3O5S — CID 122162346

IUPACmethyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc3c(cc2=O)CCCC3)cc1
InChIInChI=1S/C18H21N3O5S/c1-26-18(23)13-6-8-15(9-7-13)27(24,25)19-10-11-21-17(22)12-14-4-2-3-5-16(14)20-21/h6-9,12,19H,2-5,10-11H2,1H3
InChIKeyLHRAOWCXKRROCA-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.89
Rot. Bonds6

About methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate

methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate (PubChem CID 122162346) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate
PubChem CID122162346
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc3c(cc2=O)CCCC3)cc1
InChIInChI=1S/C18H21N3O5S/c1-26-18(23)13-6-8-15(9-7-13)27(24,25)19-10-11-21-17(22)12-14-4-2-3-5-16(14)20-21/h6-9,12,19H,2-5,10-11H2,1H3
InChIKeyLHRAOWCXKRROCA-UHFFFAOYSA-N
XLogP0.89
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate with MolForge

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Related Compounds

N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 122277641
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122280926
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277638
N-[4-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethylsulfamoyl]phenyl]butanamide
CID 122280937
4-ethoxy-3-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277709
3,5-difluoro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
CID 122280969
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]pyridine-3-sulfonamide
CID 122280910
2-[2-(dimethylsulfamoylamino)ethyl]-3-oxo-5,6,7,8-tetrahydrocinnoline
CID 122277609
methyl 4-[2-(3,5-dicyclopropylpyrazol-1-yl)ethylsulfamoyl]benzoate
CID 121139441
methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate
CID 52902310
5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
CID 122280920
2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate (CID 122162346) is methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCn2nc3c(cc2=O)CCCC3)cc1.
What is the InChIKey of methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate?
The InChIKey is LHRAOWCXKRROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-18(23)13-6-8-15(9-7-13)27(24,25)19-10-11-21-17(22)12-14-4-2-3-5-16(14)20-21/h6-9,12,19H,2-5,10-11H2,1H3.
What are the key properties of methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate?
methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate has a molecular weight of 391.45 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 122162346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).