N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide

C₅₆H₆₅N₁₁O₈S₂ — CID 161020696

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide (PubChem CID 161020696) has the molecular formula C₅₆H₆₅N₁₁O₈S₂ and a molecular weight of 1084.34 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
• PubChem CID: 161020696
• Molecular Formula: C₅₆H₆₅N₁₁O₈S₂
• Molecular Weight: 1084.34 g/mol
• Exact Mass: 1083.45
• IUPAC Name: N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
• SMILES: C=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C29H34N6O4S.C27H31N5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;6-11,14-15,21,30H,12-13,16H2,1-5H3/t23-;21-/m11/s1
• InChIKey: TYIAWDMIJDMKGJ-PEGWUGDUSA-N
• XLogP: 8.43
• TPSA: 208.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.34
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?

The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide (CID 161020696) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide.

What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?

The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide is C=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.

What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?

The InChIKey is TYIAWDMIJDMKGJ-PEGWUGDUSA-N. The full InChI is InChI=1S/C29H34N6O4S.C27H31N5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;6-11,14-15,21,30H,12-13,16H2,1-5H3/t23-;21-/m11/s1.

What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide has a molecular weight of 1084.34 g/mol, XLogP of 8.43, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 161020696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161020696 — identifiers, structure, computed properties (public domain)

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