N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide

C22H39N3O4S — CID 38026869

About N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide (PubChem CID 38026869) has the molecular formula C22H39N3O4S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide
• PubChem CID: 38026869
• Molecular Formula: C22H39N3O4S
• Molecular Weight: 441.64 g/mol
• Exact Mass: 441.27
• IUPAC Name: N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide
• SMILES: CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(=O)(=O)C(C)C)C=C2C)CC1
• InChI: InChI=1S/C22H39N3O4S/c1-15(2)21-12-19(13-22(27)25-9-7-24(8-10-25)18(6)26)17(5)11-20(21)14-23-30(28,29)16(3)4/h11,15-16,19-21,23H,7-10,12-14H2,1-6H3/t19-,20-,21-/m0/s1
• InChIKey: CDPBRCUDUTVAOQ-ACRUOGEOSA-N
• XLogP: 2.25
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide?

The IUPAC name of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide (CID 38026869) is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide.

What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide?

The canonical SMILES for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide is CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(=O)(=O)C(C)C)C=C2C)CC1.

What is the InChIKey of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide?

The InChIKey is CDPBRCUDUTVAOQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H39N3O4S/c1-15(2)21-12-19(13-22(27)25-9-7-24(8-10-25)18(6)26)17(5)11-20(21)14-23-30(28,29)16(3)4/h11,15-16,19-21,23H,7-10,12-14H2,1-6H3/t19-,20-,21-/m0/s1.

What are the key properties of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide?

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide has a molecular weight of 441.64 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 38026869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).