3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one

C29H32ClN3O4S2 — CID 58054503

About 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one

3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one (PubChem CID 58054503) has the molecular formula C29H32ClN3O4S2 and a molecular weight of 586.18 g/mol. Its IUPAC name is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one
• PubChem CID: 58054503
• Molecular Formula: C29H32ClN3O4S2
• Molecular Weight: 586.18 g/mol
• Exact Mass: 585.15
• IUPAC Name: 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one
• SMILES: COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C2(C)CCCCN2)c1
• InChI: InChI=1S/C29H32ClN3O4S2/c1-29(15-3-4-16-31-29)25(34)12-11-20-7-5-8-21(17-20)18-33-23-9-6-10-24(37-2)28(23)22(32-33)19-39(35,36)27-14-13-26(30)38-27/h5-10,13-14,17,31H,3-4,11-12,15-16,18-19H2,1-2H3
• InChIKey: WQDWXMVWWZSBBF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one?

The IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one (CID 58054503) is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one.

What is the SMILES notation for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one?

The canonical SMILES for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)C2(C)CCCCN2)c1.

What is the InChIKey of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one?

The InChIKey is WQDWXMVWWZSBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4S2/c1-29(15-3-4-16-31-29)25(34)12-11-20-7-5-8-21(17-20)18-33-23-9-6-10-24(37-2)28(23)22(32-33)19-39(35,36)27-14-13-26(30)38-27/h5-10,13-14,17,31H,3-4,11-12,15-16,18-19H2,1-2H3.

What are the key properties of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one?

3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one has a molecular weight of 586.18 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one is sourced from PubChem (CID 58054503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).