[3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate

C25H24ClN5O6S2 — CID 87095962

About [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate

[3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate (PubChem CID 87095962) has the molecular formula C25H24ClN5O6S2 and a molecular weight of 590.08 g/mol. Its IUPAC name is [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate.

Molecular Properties

• Compound Name: [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate
• PubChem CID: 87095962
• Molecular Formula: C25H24ClN5O6S2
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.09
• IUPAC Name: [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate
• SMILES: O=COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1
• InChI: InChI=1S/C25H24ClN5O6S2/c26-21-7-8-22(38-21)39(34,35)30-24-23-19(5-2-6-20(23)37-15-32)31(29-24)13-17-4-1-3-16(11-17)12-28-25(33)18-14-36-10-9-27-18/h1-8,11,15,18,27H,9-10,12-14H2,(H,28,33)(H,29,30)/t18-/m0/s1
• InChIKey: ZUUWXGPANZUVQG-SFHVURJKSA-N
• XLogP: 2.74
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate?

The IUPAC name of [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate (CID 87095962) is [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate.

What is the SMILES notation for [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate?

The canonical SMILES for [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate is O=COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1.

What is the InChIKey of [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate?

The InChIKey is ZUUWXGPANZUVQG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24ClN5O6S2/c26-21-7-8-22(38-21)39(34,35)30-24-23-19(5-2-6-20(23)37-15-32)31(29-24)13-17-4-1-3-16(11-17)12-28-25(33)18-14-36-10-9-27-18/h1-8,11,15,18,27H,9-10,12-14H2,(H,28,33)(H,29,30)/t18-/m0/s1.

What are the key properties of [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate?

[3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate has a molecular weight of 590.08 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-chlorothiophen-2-yl)sulfonylamino]-1-[[3-[[[(3S)-morpholine-3-carbonyl]amino]methyl]phenyl]methyl]indazol-4-yl] formate is sourced from PubChem (CID 87095962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).