4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide

C22H21N5O2S — CID 122307342

IUPAC4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1ccc(-n2cccc2)nn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H21N5O2S/c28-30(29,20-10-8-19(9-11-20)18-6-2-1-3-7-18)24-15-14-23-21-12-13-22(26-25-21)27-16-4-5-17-27/h1-13,16-17,24H,14-15H2,(H,23,25)
InChIKeyBDYVJXKNLJFCEW-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.32
Rot. Bonds8

About 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide

4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122307342) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
PubChem CID122307342
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1ccc(-n2cccc2)nn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H21N5O2S/c28-30(29,20-10-8-19(9-11-20)18-6-2-1-3-7-18)24-15-14-23-21-12-13-22(26-25-21)27-16-4-5-17-27/h1-13,16-17,24H,14-15H2,(H,23,25)
InChIKeyBDYVJXKNLJFCEW-UHFFFAOYSA-N
XLogP3.32
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]naphthalene-2-sulfonamide
CID 122307338
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122293009
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]cyclopropanesulfonamide
CID 122307547
3,5-dimethyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]-1H-pyrazole-4-sulfonamide
CID 122307562
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 16654431
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]methanesulfonamide
CID 122307552
4-cyano-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122292941
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806
3,5-difluoro-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122292893
4-phenyl-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122307759
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide (CID 122307342) is 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1ccc(-n2cccc2)nn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is BDYVJXKNLJFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c28-30(29,20-10-8-19(9-11-20)18-6-2-1-3-7-18)24-15-14-23-21-12-13-22(26-25-21)27-16-4-5-17-27/h1-13,16-17,24H,14-15H2,(H,23,25).
What are the key properties of 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide?
4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122307342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).