4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide

C16H20N4O3S — CID 155560798

IUPAC4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)cc2=O)cc1
InChIInChI=1S/C16H20N4O3S/c17-24(22,23)15-7-5-13(6-8-15)20-16(21)11-14(12-18-20)19-9-3-1-2-4-10-19/h5-8,11-12H,1-4,9-10H2,(H2,17,22,23)
InChIKeyNLPXHYNRFPBTRK-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.26
Rot. Bonds3

About 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide

4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide (PubChem CID 155560798) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide
PubChem CID155560798
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)cc2=O)cc1
InChIInChI=1S/C16H20N4O3S/c17-24(22,23)15-7-5-13(6-8-15)20-16(21)11-14(12-18-20)19-9-3-1-2-4-10-19/h5-8,11-12H,1-4,9-10H2,(H2,17,22,23)
InChIKeyNLPXHYNRFPBTRK-UHFFFAOYSA-N
XLogP1.26
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide (CID 155560798) is 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)cc2=O)cc1.
What is the InChIKey of 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide?
The InChIKey is NLPXHYNRFPBTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c17-24(22,23)15-7-5-13(6-8-15)20-16(21)11-14(12-18-20)19-9-3-1-2-4-10-19/h5-8,11-12H,1-4,9-10H2,(H2,17,22,23).
What are the key properties of 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide?
4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide has a molecular weight of 348.43 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-6-oxopyridazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 155560798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).