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

C20H35N3O4S — CID 38026856

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

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide (PubChem CID 38026856) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 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]methanesulfonamide.

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]methanesulfonamide
• PubChem CID: 38026856
• Molecular Formula: C20H35N3O4S
• Molecular Weight: 413.58 g/mol
• Exact Mass: 413.23
• 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]methanesulfonamide
• SMILES: CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(C)(=O)=O)C=C2C)CC1
• InChI: InChI=1S/C20H35N3O4S/c1-14(2)19-11-17(15(3)10-18(19)13-21-28(5,26)27)12-20(25)23-8-6-22(7-9-23)16(4)24/h10,14,17-19,21H,6-9,11-13H2,1-5H3/t17-,18-,19-/m0/s1
• InChIKey: WMGZGORTXGEACI-FHWLQOOXSA-N
• XLogP: 1.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.58
LogP ≤ 5	1.47
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]methanesulfonamide?

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]methanesulfonamide (CID 38026856) is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.

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]methanesulfonamide?

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]methanesulfonamide is CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(C)(=O)=O)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]methanesulfonamide?

The InChIKey is WMGZGORTXGEACI-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H35N3O4S/c1-14(2)19-11-17(15(3)10-18(19)13-21-28(5,26)27)12-20(25)23-8-6-22(7-9-23)16(4)24/h10,14,17-19,21H,6-9,11-13H2,1-5H3/t17-,18-,19-/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]methanesulfonamide?

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide has a molecular weight of 413.58 g/mol, XLogP of 1.47, 6 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]methanesulfonamide is sourced from PubChem (CID 38026856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).