3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one

C22H30N4O5S2 — CID 94659108

About 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 94659108) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 94659108
• Molecular Formula: C22H30N4O5S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.17
• IUPAC Name: 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C22H30N4O5S2/c1-17-22(18(2)26(23-17)19-8-14-32(28,29)16-19)25-12-10-24(11-13-25)21(27)9-15-33(30,31)20-6-4-3-5-7-20/h3-7,19H,8-16H2,1-2H3/t19-/m1/s1
• InChIKey: OJPBLEFVUZNEGE-LJQANCHMSA-N
• XLogP: 1.37
• TPSA: 109.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one (CID 94659108) is 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is OJPBLEFVUZNEGE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-17-22(18(2)26(23-17)19-8-14-32(28,29)16-19)25-12-10-24(11-13-25)21(27)9-15-33(30,31)20-6-4-3-5-7-20/h3-7,19H,8-16H2,1-2H3/t19-/m1/s1.

What are the key properties of 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one?

3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 494.64 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 94659108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).