4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide

C18H17IN4O3S — CID 42143740

IUPAC4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide
SMILESO=c1ccc(-c2cccnc2)nn1CCCNS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C18H17IN4O3S/c19-15-4-6-16(7-5-15)27(25,26)21-11-2-12-23-18(24)9-8-17(22-23)14-3-1-10-20-13-14/h1,3-10,13,21H,2,11-12H2
InChIKeyDWCMRHCLKTUHJA-UHFFFAOYSA-N
MW496.33 g/mol
LogP2.28
Rot. Bonds7

About 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide

4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide (PubChem CID 42143740) has the molecular formula C18H17IN4O3S and a molecular weight of 496.33 g/mol. Its IUPAC name is 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide
PubChem CID42143740
Molecular FormulaC18H17IN4O3S
Molecular Weight496.33 g/mol
Exact Mass496.01
IUPAC Name4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide
SMILESO=c1ccc(-c2cccnc2)nn1CCCNS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C18H17IN4O3S/c19-15-4-6-16(7-5-15)27(25,26)21-11-2-12-23-18(24)9-8-17(22-23)14-3-1-10-20-13-14/h1,3-10,13,21H,2,11-12H2
InChIKeyDWCMRHCLKTUHJA-UHFFFAOYSA-N
XLogP2.28
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide
CID 42138848
3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide
CID 42138790
4-fluoro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 18569804
N-[3-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propyl]thiophene-2-sulfonamide
CID 42144180
2-(2-aminoethyl)-6-pyridin-3-ylpyridazin-3-one
CID 52903522
4-butoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241285
2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one
CID 167910490
3,5-difluoro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033963
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241318
2-[2-(dimethylamino)ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 147180179
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121020081
4-methyl-N-[3-(6-oxopyridazin-1-yl)propyl]benzenesulfonamide
CID 30948657

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide (CID 42143740) is 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide is O=c1ccc(-c2cccnc2)nn1CCCNS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is DWCMRHCLKTUHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4O3S/c19-15-4-6-16(7-5-15)27(25,26)21-11-2-12-23-18(24)9-8-17(22-23)14-3-1-10-20-13-14/h1,3-10,13,21H,2,11-12H2.
What are the key properties of 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide?
4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 496.33 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 42143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).