5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

C19H21BrN6O3S — CID 121065174

IUPAC5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCNc1ccc(Nc2ccncc2)nn1
InChIInChI=1S/C19H21BrN6O3S/c1-2-29-16-4-3-14(20)13-17(16)30(27,28)23-12-11-22-18-5-6-19(26-25-18)24-15-7-9-21-10-8-15/h3-10,13,23H,2,11-12H2,1H3,(H,22,25)(H,21,24,26)
InChIKeyXVCFKSUMHYWXKG-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.17
Rot. Bonds10

About 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 121065174) has the molecular formula C19H21BrN6O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID121065174
Molecular FormulaC19H21BrN6O3S
Molecular Weight493.39 g/mol
Exact Mass492.06
IUPAC Name5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCNc1ccc(Nc2ccncc2)nn1
InChIInChI=1S/C19H21BrN6O3S/c1-2-29-16-4-3-14(20)13-17(16)30(27,28)23-12-11-22-18-5-6-19(26-25-18)24-15-7-9-21-10-8-15/h3-10,13,23H,2,11-12H2,1H3,(H,22,25)(H,21,24,26)
InChIKeyXVCFKSUMHYWXKG-UHFFFAOYSA-N
XLogP3.17
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289230
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121065135
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074745
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
5-bromo-2-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 40665032
5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
CID 9209536
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122289273
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
5-bromo-N-(2-chloropyrimidin-4-yl)-2-ethoxybenzenesulfonamide
CID 116798881
5-bromo-2-ethoxy-N-(2-quinolin-8-ylethyl)benzenesulfonamide
CID 16615074
5-bromo-2-ethoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 4830347

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (CID 121065174) is 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCCNc1ccc(Nc2ccncc2)nn1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is XVCFKSUMHYWXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3S/c1-2-29-16-4-3-14(20)13-17(16)30(27,28)23-12-11-22-18-5-6-19(26-25-18)24-15-7-9-21-10-8-15/h3-10,13,23H,2,11-12H2,1H3,(H,22,25)(H,21,24,26).
What are the key properties of 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 493.39 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121065174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).