3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid

C28H23ClN4O6S2 — CID 59456094

About 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid

3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 59456094) has the molecular formula C28H23ClN4O6S2 and a molecular weight of 611.10 g/mol. Its IUPAC name is 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
• PubChem CID: 59456094
• Molecular Formula: C28H23ClN4O6S2
• Molecular Weight: 611.10 g/mol
• Exact Mass: 610.07
• IUPAC Name: 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
• SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)c2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C28H23ClN4O6S2/c1-39-22-10-4-9-21-25(22)26(32-41(37,38)24-12-11-23(29)40-24)31-33(21)16-18-6-2-5-17(13-18)15-30-27(34)19-7-3-8-20(14-19)28(35)36/h2-14H,15-16H2,1H3,(H,30,34)(H,31,32)(H,35,36)
• InChIKey: UVUHKNMUUDZYPK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.10
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid?

The IUPAC name of 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid (CID 59456094) is 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid.

What is the SMILES notation for 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid?

The canonical SMILES for 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)c2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid?

The InChIKey is UVUHKNMUUDZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O6S2/c1-39-22-10-4-9-21-25(22)26(32-41(37,38)24-12-11-23(29)40-24)31-33(21)16-18-6-2-5-17(13-18)15-30-27(34)19-7-3-8-20(14-19)28(35)36/h2-14H,15-16H2,1H3,(H,30,34)(H,31,32)(H,35,36).

What are the key properties of 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid?

3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 611.10 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 59456094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).