[(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid

C33H37Cl2N7O8S2 — CID 158451709

About [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid

[(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid (PubChem CID 158451709) has the molecular formula C33H37Cl2N7O8S2 and a molecular weight of 794.74 g/mol. Its IUPAC name is [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid
• PubChem CID: 158451709
• Molecular Formula: C33H37Cl2N7O8S2
• Molecular Weight: 794.74 g/mol
• Exact Mass: 793.15
• IUPAC Name: [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cn2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCN(C(=O)c5ccc(C=NN)cc5)CC4)c3Cl)c2n1
• InChI: InChI=1S/C32H33Cl2N7O5S.CH4O3S/c1-21-19-40-12-3-5-27(30(40)37-21)46-20-24-25(33)10-11-28(29(24)34)47(44,45)41-13-2-4-26(41)32(43)39-16-14-38(15-17-39)31(42)23-8-6-22(7-9-23)18-36-35;1-5(2,3)4/h3,5-12,18-19,26H,2,4,13-17,20,35H2,1H3;1H3,(H,2,3,4)/t26-;/m0./s1
• InChIKey: HEBSDSIRTXIYRR-SNYZSRNZSA-N
• XLogP: 3.46
• TPSA: 197.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.74
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid?

The IUPAC name of [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid (CID 158451709) is [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid.

What is the SMILES notation for [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid?

The canonical SMILES for [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid is CS(=O)(=O)O.Cc1cn2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCN(C(=O)c5ccc(C=NN)cc5)CC4)c3Cl)c2n1.

What is the InChIKey of [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid?

The InChIKey is HEBSDSIRTXIYRR-SNYZSRNZSA-N. The full InChI is InChI=1S/C32H33Cl2N7O5S.CH4O3S/c1-21-19-40-12-3-5-27(30(40)37-21)46-20-24-25(33)10-11-28(29(24)34)47(44,45)41-13-2-4-26(41)32(43)39-16-14-38(15-17-39)31(42)23-8-6-22(7-9-23)18-36-35;1-5(2,3)4/h3,5-12,18-19,26H,2,4,13-17,20,35H2,1H3;1H3,(H,2,3,4)/t26-;/m0./s1.

What are the key properties of [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid?

[(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid has a molecular weight of 794.74 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid is sourced from PubChem (CID 158451709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).