5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide

C19H22BrN5O4S — CID 90539251

IUPAC5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-n2nc(C)cc2C)ccc1=O
InChIInChI=1S/C19H22BrN5O4S/c1-4-29-16-6-5-15(20)12-17(16)30(27,28)21-9-10-24-19(26)8-7-18(23-24)25-14(3)11-13(2)22-25/h5-8,11-12,21H,4,9-10H2,1-3H3
InChIKeyHOYNNQHFBLWTQZ-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.19
Rot. Bonds8

About 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide

5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide (PubChem CID 90539251) has the molecular formula C19H22BrN5O4S and a molecular weight of 496.39 g/mol. Its IUPAC name is 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
PubChem CID90539251
Molecular FormulaC19H22BrN5O4S
Molecular Weight496.39 g/mol
Exact Mass495.06
IUPAC Name5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-n2nc(C)cc2C)ccc1=O
InChIInChI=1S/C19H22BrN5O4S/c1-4-29-16-6-5-15(20)12-17(16)30(27,28)21-9-10-24-19(26)8-7-18(23-24)25-14(3)11-13(2)22-25/h5-8,11-12,21H,4,9-10H2,1-3H3
InChIKeyHOYNNQHFBLWTQZ-UHFFFAOYSA-N
XLogP2.19
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2,4-diethoxybenzenesulfonamide
CID 90539285
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2,4-dimethoxybenzenesulfonamide
CID 90539276
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 90539225
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90539287
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 90539263
5-bromo-2-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825988
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
2-ethoxy-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-5-propan-2-ylbenzenesulfonamide
CID 41241616
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
5-bromo-2-methoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzenesulfonamide
CID 122280920
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-phenylacetamide
CID 90538883
2-ethoxy-N-[2-(6-oxopyridazin-1-yl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 42226805

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide (CID 90539251) is 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-n2nc(C)cc2C)ccc1=O.
What is the InChIKey of 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
The InChIKey is HOYNNQHFBLWTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O4S/c1-4-29-16-6-5-15(20)12-17(16)30(27,28)21-9-10-24-19(26)8-7-18(23-24)25-14(3)11-13(2)22-25/h5-8,11-12,21H,4,9-10H2,1-3H3.
What are the key properties of 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide has a molecular weight of 496.39 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide is sourced from PubChem (CID 90539251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).