N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C20H34N3O3S+ — CID 9289013

About N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 9289013) has the molecular formula C20H34N3O3S+ and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
• PubChem CID: 9289013
• Molecular Formula: C20H34N3O3S+
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.23
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1
• InChI: InChI=1S/C20H33N3O3S/c1-5-16(3)18-7-9-19(10-8-18)27(25,26)23-13-11-22(12-14-23)15-20(24)21-17(4)6-2/h7-10,16-17H,5-6,11-15H2,1-4H3,(H,21,24)/p+1/t16-,17-/m0/s1
• InChIKey: NCCJRLWBVMILDA-IRXDYDNUSA-O
• XLogP: 1.00
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 9289013) is N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?

The InChIKey is NCCJRLWBVMILDA-IRXDYDNUSA-O. The full InChI is InChI=1S/C20H33N3O3S/c1-5-16(3)18-7-9-19(10-8-18)27(25,26)23-13-11-22(12-14-23)15-20(24)21-17(4)6-2/h7-10,16-17H,5-6,11-15H2,1-4H3,(H,21,24)/p+1/t16-,17-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?

N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 396.58 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).