3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide

C22H30N4O5S2 — CID 55377409

About 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 55377409) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 55377409
• Molecular Formula: C22H30N4O5S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.17
• IUPAC Name: 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)n(C2CCS(=O)(=O)C2)n1
• InChI: InChI=1S/C22H30N4O5S2/c1-15-9-16(2)13-25(12-15)33(30,31)20-6-4-5-18(11-20)22(27)23-21-10-17(3)24-26(21)19-7-8-32(28,29)14-19/h4-6,10-11,15-16,19H,7-9,12-14H2,1-3H3,(H,23,27)
• InChIKey: IZNSSBCBRYNTND-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 118.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?

The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide (CID 55377409) is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide.

What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?

The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)n(C2CCS(=O)(=O)C2)n1.

What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?

The InChIKey is IZNSSBCBRYNTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-15-9-16(2)13-25(12-15)33(30,31)20-6-4-5-18(11-20)22(27)23-21-10-17(3)24-26(21)19-7-8-32(28,29)14-19/h4-6,10-11,15-16,19H,7-9,12-14H2,1-3H3,(H,23,27).

What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 55377409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).