5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide

C16H18BrN3O4S — CID 122280920

IUPAC5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc2c(cc1=O)CCC2
InChIInChI=1S/C16H18BrN3O4S/c1-24-14-6-5-12(17)10-15(14)25(22,23)18-7-8-20-16(21)9-11-3-2-4-13(11)19-20/h5-6,9-10,18H,2-4,7-8H2,1H3
InChIKeyCJQKBEISKKTBRG-UHFFFAOYSA-N
MW428.31 g/mol
LogP1.48
Rot. Bonds6

About 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide

5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide (PubChem CID 122280920) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
PubChem CID122280920
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc2c(cc1=O)CCC2
InChIInChI=1S/C16H18BrN3O4S/c1-24-14-6-5-12(17)10-15(14)25(22,23)18-7-8-20-16(21)9-11-3-2-4-13(11)19-20/h5-6,9-10,18H,2-4,7-8H2,1H3
InChIKeyCJQKBEISKKTBRG-UHFFFAOYSA-N
XLogP1.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825988
methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate
CID 122162346
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
4-ethoxy-3-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277709
2-[2-(dimethylsulfamoylamino)ethyl]-3-oxo-5,6,7,8-tetrahydrocinnoline
CID 122277609
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
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
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122280926
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122280996
2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277639
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 122277641

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide (CID 122280920) is 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCCn1nc2c(cc1=O)CCC2.
What is the InChIKey of 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is CJQKBEISKKTBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-24-14-6-5-12(17)10-15(14)25(22,23)18-7-8-20-16(21)9-11-3-2-4-13(11)19-20/h5-6,9-10,18H,2-4,7-8H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 428.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 122280920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).