acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)

C81H70ClN15O9S3 — CID 159061801

About acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)

acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide) (PubChem CID 159061801) has the molecular formula C81H70ClN15O9S3 and a molecular weight of 1529.20 g/mol. Its IUPAC name is acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide).

Molecular Properties

• Compound Name: acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)
• PubChem CID: 159061801
• Molecular Formula: C81H70ClN15O9S3
• Molecular Weight: 1529.20 g/mol
• Exact Mass: 1527.43
• IUPAC Name: acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)
• SMILES: CC(=O)Cl.CC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/2C27H23N5O3S.C25H21N5O2S.C2H3ClO/c2*1-19(33)31-36(34,35)23-14-22(17-28-18-23)25-15-26(29-16-20-8-4-2-5-9-20)27-24(12-13-32(27)30-25)21-10-6-3-7-11-21;26-33(31,32)21-13-20(16-27-17-21)23-14-24(28-15-18-7-3-1-4-8-18)25-22(11-12-30(25)29-23)19-9-5-2-6-10-19;1-2(3)4/h2*2-15,17-18,29H,16H2,1H3,(H,31,33);1-14,16-17,28H,15H2,(H2,26,31,32);1H3
• InChIKey: JYOILABFIRNAJV-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 330.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.20
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)?

The IUPAC name of acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide) (CID 159061801) is acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide).

What is the SMILES notation for acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)?

The canonical SMILES for acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide) is CC(=O)Cl.CC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)?

The InChIKey is JYOILABFIRNAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23N5O3S.C25H21N5O2S.C2H3ClO/c2*1-19(33)31-36(34,35)23-14-22(17-28-18-23)25-15-26(29-16-20-8-4-2-5-9-20)27-24(12-13-32(27)30-25)21-10-6-3-7-11-21;26-33(31,32)21-13-20(16-27-17-21)23-14-24(28-15-18-7-3-1-4-8-18)25-22(11-12-30(25)29-23)19-9-5-2-6-10-19;1-2(3)4/h2*2-15,17-18,29H,16H2,1H3,(H,31,33);1-14,16-17,28H,15H2,(H2,26,31,32);1H3.

What are the key properties of acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)?

acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide) has a molecular weight of 1529.20 g/mol, XLogP of 14.09, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide) is sourced from PubChem (CID 159061801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).