N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid

C26H30ClN5O6S2 — CID 66619782

About N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid (PubChem CID 66619782) has the molecular formula C26H30ClN5O6S2 and a molecular weight of 608.14 g/mol. Its IUPAC name is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid.

Molecular Properties

• Compound Name: N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
• PubChem CID: 66619782
• Molecular Formula: C26H30ClN5O6S2
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.13
• IUPAC Name: N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
• SMILES: CNC(C)(C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1.O=CO
• InChI: InChI=1S/C25H28ClN5O4S2.CH2O2/c1-25(2,27-3)24(32)28-14-16-7-5-8-17(13-16)15-31-18-9-6-10-19(35-4)22(18)23(29-31)30-37(33,34)21-12-11-20(26)36-21;2-1-3/h5-13,27H,14-15H2,1-4H3,(H,28,32)(H,29,30);1H,(H,2,3)
• InChIKey: JMRLNMZNLURJHY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 151.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid?

The IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid (CID 66619782) is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid.

What is the SMILES notation for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid?

The canonical SMILES for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid is CNC(C)(C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1.O=CO.

What is the InChIKey of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid?

The InChIKey is JMRLNMZNLURJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S2.CH2O2/c1-25(2,27-3)24(32)28-14-16-7-5-8-17(13-16)15-31-18-9-6-10-19(35-4)22(18)23(29-31)30-37(33,34)21-12-11-20(26)36-21;2-1-3/h5-13,27H,14-15H2,1-4H3,(H,28,32)(H,29,30);1H,(H,2,3).

What are the key properties of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid?

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid has a molecular weight of 608.14 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid is sourced from PubChem (CID 66619782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).